2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-4-fluoro-N-methyl-N-[(6-methylimidazo[1,2-a]pyrimidin-2-yl)methyl]benzamide;(19R)-22-amino-16-fluoro-3,11,19-trimethyl-20-oxa-5,7,11,23,25,26-hexazapentacyclo[19.3.1.16,9.02,7.013,18]hexacosa-1(24),2,4,6(26),8,13(18),14,16,21(25),22-decaen-12-one;(20R)-23-amino-17-fluoro-5,12,20-trimethyl-21-oxa-3,7,9,12,24,26-hexazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaen-13-one;5-bromo-3-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]pyrazin-2-amine;N-methyl-1-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanamine

C87H83Br2F4IN28O7 — CID 157493261

IUPAC2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-4-fluoro-N-methyl-N-[(6-methylimidazo[1,2-a]pyrimidin-2-yl)methyl]benzamide;(19R)-22-amino-16-fluoro-3,11,19-trimethyl-20-oxa-5,7,11,23,25,26-hexazapentacyclo[19.3.1.16,9.02,7.013,18]hexacosa-1(24),2,4,6(26),8,13(18),14,16,21(25),22-decaen-12-one;(20R)-23-amino-17-fluoro-5,12,20-trimethyl-21-oxa-3,7,9,12,24,26-hexazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaen-13-one;5-bromo-3-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]pyrazin-2-amine;N-methyl-1-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanamine
SMILESCNCc1cn2cc(C)cnc2n1.C[C@@H](Oc1nc(Br)cnc1N)c1cc(F)ccc1I.Cc1cnc2nc(CN(C)C(=O)c3ccc(F)cc3[C@@H](C)Oc3nc(Br)cnc3N)cn2c1.Cc1cnc2nc3c(n2c1)-c1cnc(N)c(n1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C3.Cc1cnc2nc3cn2c1-c1cnc(N)c(n1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C3
InChIInChI=1S/C22H21BrFN7O2.2C22H20FN7O2.C12H10BrFIN3O.C9H12N4/c1-12-7-27-22-28-15(11-31(22)9-12)10-30(3)21(32)16-5-4-14(24)6-17(16)13(2)33-20-19(25)26-8-18(23)29-20;1-11-7-26-22-27-14-9-29(3)21(31)15-5-4-13(23)6-16(15)12(2)32-20-19(24)25-8-17(28-20)18(11)30(22)10-14;1-11-7-26-22-28-17-10-29(3)21(31)14-5-4-13(23)6-15(14)12(2)32-20-19(24)25-8-16(27-20)18(17)30(22)9-11;1-6(8-4-7(14)2-3-9(8)15)19-12-11(16)17-5-10(13)18-12;1-7-3-11-9-12-8(4-10-2)6-13(9)5-7/h4-9,11,13H,10H2,1-3H3,(H2,25,26);4-8,10,12H,9H2,1-3H3,(H2,24,25);4-9,12H,10H2,1-3H3,(H2,24,25);2-6H,1H3,(H2,16,17);3,5-6,10H,4H2,1-2H3/t13-;2*12-;6-;/m1111./s1
InChIKeyBXNIXGBUFRBNSB-LITBHTEMSA-N
MW1995.51 g/mol
LogP14.07
Rot. Bonds11

About 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-4-fluoro-N-methyl-N-[(6-methylimidazo[1,2-a]pyrimidin-2-yl)methyl]benzamide;(19R)-22-amino-16-fluoro-3,11,19-trimethyl-20-oxa-5,7,11,23,25,26-hexazapentacyclo[19.3.1.16,9.02,7.013,18]hexacosa-1(24),2,4,6(26),8,13(18),14,16,21(25),22-decaen-12-one;(20R)-23-amino-17-fluoro-5,12,20-trimethyl-21-oxa-3,7,9,12,24,26-hexazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaen-13-one;5-bromo-3-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]pyrazin-2-amine;N-methyl-1-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanamine

2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-4-fluoro-N-methyl-N-[(6-methylimidazo[1,2-a]pyrimidin-2-yl)methyl]benzamide;(19R)-22-amino-16-fluoro-3,11,19-trimethyl-20-oxa-5,7,11,23,25,26-hexazapentacyclo[19.3.1.16,9.02,7.013,18]hexacosa-1(24),2,4,6(26),8,13(18),14,16,21(25),22-decaen-12-one;(20R)-23-amino-17-fluoro-5,12,20-trimethyl-21-oxa-3,7,9,12,24,26-hexazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaen-13-one;5-bromo-3-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]pyrazin-2-amine;N-methyl-1-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanamine (PubChem CID 157493261) has the molecular formula C87H83Br2F4IN28O7 and a molecular weight of 1995.51 g/mol. Its IUPAC name is 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-4-fluoro-N-methyl-N-[(6-methylimidazo[1,2-a]pyrimidin-2-yl)methyl]benzamide;(19R)-22-amino-16-fluoro-3,11,19-trimethyl-20-oxa-5,7,11,23,25,26-hexazapentacyclo[19.3.1.16,9.02,7.013,18]hexacosa-1(24),2,4,6(26),8,13(18),14,16,21(25),22-decaen-12-one;(20R)-23-amino-17-fluoro-5,12,20-trimethyl-21-oxa-3,7,9,12,24,26-hexazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaen-13-one;5-bromo-3-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]pyrazin-2-amine;N-methyl-1-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanamine.

Molecular Properties

Compound Name2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-4-fluoro-N-methyl-N-[(6-methylimidazo[1,2-a]pyrimidin-2-yl)methyl]benzamide;(19R)-22-amino-16-fluoro-3,11,19-trimethyl-20-oxa-5,7,11,23,25,26-hexazapentacyclo[19.3.1.16,9.02,7.013,18]hexacosa-1(24),2,4,6(26),8,13(18),14,16,21(25),22-decaen-12-one;(20R)-23-amino-17-fluoro-5,12,20-trimethyl-21-oxa-3,7,9,12,24,26-hexazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaen-13-one;5-bromo-3-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]pyrazin-2-amine;N-methyl-1-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanamine
PubChem CID157493261
Molecular FormulaC87H83Br2F4IN28O7
Molecular Weight1995.51 g/mol
Exact Mass1992.43
IUPAC Name2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-4-fluoro-N-methyl-N-[(6-methylimidazo[1,2-a]pyrimidin-2-yl)methyl]benzamide;(19R)-22-amino-16-fluoro-3,11,19-trimethyl-20-oxa-5,7,11,23,25,26-hexazapentacyclo[19.3.1.16,9.02,7.013,18]hexacosa-1(24),2,4,6(26),8,13(18),14,16,21(25),22-decaen-12-one;(20R)-23-amino-17-fluoro-5,12,20-trimethyl-21-oxa-3,7,9,12,24,26-hexazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaen-13-one;5-bromo-3-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]pyrazin-2-amine;N-methyl-1-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanamine
SMILESCNCc1cn2cc(C)cnc2n1.C[C@@H](Oc1nc(Br)cnc1N)c1cc(F)ccc1I.Cc1cnc2nc(CN(C)C(=O)c3ccc(F)cc3[C@@H](C)Oc3nc(Br)cnc3N)cn2c1.Cc1cnc2nc3c(n2c1)-c1cnc(N)c(n1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C3.Cc1cnc2nc3cn2c1-c1cnc(N)c(n1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C3
InChIInChI=1S/C22H21BrFN7O2.2C22H20FN7O2.C12H10BrFIN3O.C9H12N4/c1-12-7-27-22-28-15(11-31(22)9-12)10-30(3)21(32)16-5-4-14(24)6-17(16)13(2)33-20-19(25)26-8-18(23)29-20;1-11-7-26-22-27-14-9-29(3)21(31)15-5-4-13(23)6-16(15)12(2)32-20-19(24)25-8-17(28-20)18(11)30(22)10-14;1-11-7-26-22-28-17-10-29(3)21(31)14-5-4-13(23)6-15(14)12(2)32-20-19(24)25-8-16(27-20)18(17)30(22)9-11;1-6(8-4-7(14)2-3-9(8)15)19-12-11(16)17-5-10(13)18-12;1-7-3-11-9-12-8(4-10-2)6-13(9)5-7/h4-9,11,13H,10H2,1-3H3,(H2,25,26);4-8,10,12H,9H2,1-3H3,(H2,24,25);4-9,12H,10H2,1-3H3,(H2,24,25);2-6H,1H3,(H2,16,17);3,5-6,10H,4H2,1-2H3/t13-;2*12-;6-;/m1111./s1
InChIKeyBXNIXGBUFRBNSB-LITBHTEMSA-N
XLogP14.07
TPSA437.84 Ų
H-Bond Donors5
H-Bond Acceptors32
Rotatable Bonds11
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001995.51
LogP ≤ 514.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-4-fluoro-N-methyl-N-[(6-methylimidazo[1,2-a]pyrimidin-2-yl)methyl]benzamide;(19R)-22-amino-16-fluoro-3,11,19-trimethyl-20-oxa-5,7,11,23,25,26-hexazapentacyclo[19.3.1.16,9.02,7.013,18]hexacosa-1(24),2,4,6(26),8,13(18),14,16,21(25),22-decaen-12-one;(20R)-23-amino-17-fluoro-5,12,20-trimethyl-21-oxa-3,7,9,12,24,26-hexazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaen-13-one;5-bromo-3-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]pyrazin-2-amine;N-methyl-1-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-4-fluoro-N-methyl-N-[(6-methylimidazo[1,2-a]pyrimidin-2-yl)methyl]benzamide;(19R)-22-amino-16-fluoro-3,11,19-trimethyl-20-oxa-5,7,11,23,25,26-hexazapentacyclo[19.3.1.16,9.02,7.013,18]hexacosa-1(24),2,4,6(26),8,13(18),14,16,21(25),22-decaen-12-one;(20R)-23-amino-17-fluoro-5,12,20-trimethyl-21-oxa-3,7,9,12,24,26-hexazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaen-13-one;5-bromo-3-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]pyrazin-2-amine;N-methyl-1-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanamine?
The IUPAC name of 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-4-fluoro-N-methyl-N-[(6-methylimidazo[1,2-a]pyrimidin-2-yl)methyl]benzamide;(19R)-22-amino-16-fluoro-3,11,19-trimethyl-20-oxa-5,7,11,23,25,26-hexazapentacyclo[19.3.1.16,9.02,7.013,18]hexacosa-1(24),2,4,6(26),8,13(18),14,16,21(25),22-decaen-12-one;(20R)-23-amino-17-fluoro-5,12,20-trimethyl-21-oxa-3,7,9,12,24,26-hexazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaen-13-one;5-bromo-3-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]pyrazin-2-amine;N-methyl-1-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanamine (CID 157493261) is 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-4-fluoro-N-methyl-N-[(6-methylimidazo[1,2-a]pyrimidin-2-yl)methyl]benzamide;(19R)-22-amino-16-fluoro-3,11,19-trimethyl-20-oxa-5,7,11,23,25,26-hexazapentacyclo[19.3.1.16,9.02,7.013,18]hexacosa-1(24),2,4,6(26),8,13(18),14,16,21(25),22-decaen-12-one;(20R)-23-amino-17-fluoro-5,12,20-trimethyl-21-oxa-3,7,9,12,24,26-hexazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaen-13-one;5-bromo-3-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]pyrazin-2-amine;N-methyl-1-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanamine.
What is the SMILES notation for 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-4-fluoro-N-methyl-N-[(6-methylimidazo[1,2-a]pyrimidin-2-yl)methyl]benzamide;(19R)-22-amino-16-fluoro-3,11,19-trimethyl-20-oxa-5,7,11,23,25,26-hexazapentacyclo[19.3.1.16,9.02,7.013,18]hexacosa-1(24),2,4,6(26),8,13(18),14,16,21(25),22-decaen-12-one;(20R)-23-amino-17-fluoro-5,12,20-trimethyl-21-oxa-3,7,9,12,24,26-hexazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaen-13-one;5-bromo-3-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]pyrazin-2-amine;N-methyl-1-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanamine?
The canonical SMILES for 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-4-fluoro-N-methyl-N-[(6-methylimidazo[1,2-a]pyrimidin-2-yl)methyl]benzamide;(19R)-22-amino-16-fluoro-3,11,19-trimethyl-20-oxa-5,7,11,23,25,26-hexazapentacyclo[19.3.1.16,9.02,7.013,18]hexacosa-1(24),2,4,6(26),8,13(18),14,16,21(25),22-decaen-12-one;(20R)-23-amino-17-fluoro-5,12,20-trimethyl-21-oxa-3,7,9,12,24,26-hexazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaen-13-one;5-bromo-3-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]pyrazin-2-amine;N-methyl-1-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanamine is CNCc1cn2cc(C)cnc2n1.C[C@@H](Oc1nc(Br)cnc1N)c1cc(F)ccc1I.Cc1cnc2nc(CN(C)C(=O)c3ccc(F)cc3[C@@H](C)Oc3nc(Br)cnc3N)cn2c1.Cc1cnc2nc3c(n2c1)-c1cnc(N)c(n1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C3.Cc1cnc2nc3cn2c1-c1cnc(N)c(n1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C3.
What is the InChIKey of 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-4-fluoro-N-methyl-N-[(6-methylimidazo[1,2-a]pyrimidin-2-yl)methyl]benzamide;(19R)-22-amino-16-fluoro-3,11,19-trimethyl-20-oxa-5,7,11,23,25,26-hexazapentacyclo[19.3.1.16,9.02,7.013,18]hexacosa-1(24),2,4,6(26),8,13(18),14,16,21(25),22-decaen-12-one;(20R)-23-amino-17-fluoro-5,12,20-trimethyl-21-oxa-3,7,9,12,24,26-hexazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaen-13-one;5-bromo-3-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]pyrazin-2-amine;N-methyl-1-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanamine?
The InChIKey is BXNIXGBUFRBNSB-LITBHTEMSA-N. The full InChI is InChI=1S/C22H21BrFN7O2.2C22H20FN7O2.C12H10BrFIN3O.C9H12N4/c1-12-7-27-22-28-15(11-31(22)9-12)10-30(3)21(32)16-5-4-14(24)6-17(16)13(2)33-20-19(25)26-8-18(23)29-20;1-11-7-26-22-27-14-9-29(3)21(31)15-5-4-13(23)6-16(15)12(2)32-20-19(24)25-8-17(28-20)18(11)30(22)10-14;1-11-7-26-22-28-17-10-29(3)21(31)14-5-4-13(23)6-15(14)12(2)32-20-19(24)25-8-16(27-20)18(17)30(22)9-11;1-6(8-4-7(14)2-3-9(8)15)19-12-11(16)17-5-10(13)18-12;1-7-3-11-9-12-8(4-10-2)6-13(9)5-7/h4-9,11,13H,10H2,1-3H3,(H2,25,26);4-8,10,12H,9H2,1-3H3,(H2,24,25);4-9,12H,10H2,1-3H3,(H2,24,25);2-6H,1H3,(H2,16,17);3,5-6,10H,4H2,1-2H3/t13-;2*12-;6-;/m1111./s1.
What are the key properties of 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-4-fluoro-N-methyl-N-[(6-methylimidazo[1,2-a]pyrimidin-2-yl)methyl]benzamide;(19R)-22-amino-16-fluoro-3,11,19-trimethyl-20-oxa-5,7,11,23,25,26-hexazapentacyclo[19.3.1.16,9.02,7.013,18]hexacosa-1(24),2,4,6(26),8,13(18),14,16,21(25),22-decaen-12-one;(20R)-23-amino-17-fluoro-5,12,20-trimethyl-21-oxa-3,7,9,12,24,26-hexazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaen-13-one;5-bromo-3-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]pyrazin-2-amine;N-methyl-1-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanamine?
2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-4-fluoro-N-methyl-N-[(6-methylimidazo[1,2-a]pyrimidin-2-yl)methyl]benzamide;(19R)-22-amino-16-fluoro-3,11,19-trimethyl-20-oxa-5,7,11,23,25,26-hexazapentacyclo[19.3.1.16,9.02,7.013,18]hexacosa-1(24),2,4,6(26),8,13(18),14,16,21(25),22-decaen-12-one;(20R)-23-amino-17-fluoro-5,12,20-trimethyl-21-oxa-3,7,9,12,24,26-hexazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaen-13-one;5-bromo-3-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]pyrazin-2-amine;N-methyl-1-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanamine has a molecular weight of 1995.51 g/mol, XLogP of 14.07, 11 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(3-amino-6-bromopyrazin-2-yl)oxyethyl]-4-fluoro-N-methyl-N-[(6-methylimidazo[1,2-a]pyrimidin-2-yl)methyl]benzamide;(19R)-22-amino-16-fluoro-3,11,19-trimethyl-20-oxa-5,7,11,23,25,26-hexazapentacyclo[19.3.1.16,9.02,7.013,18]hexacosa-1(24),2,4,6(26),8,13(18),14,16,21(25),22-decaen-12-one;(20R)-23-amino-17-fluoro-5,12,20-trimethyl-21-oxa-3,7,9,12,24,26-hexazapentacyclo[20.3.1.02,10.03,8.014,19]hexacosa-1(25),2(10),4,6,8,14(19),15,17,22(26),23-decaen-13-one;5-bromo-3-[(1R)-1-(5-fluoro-2-iodophenyl)ethoxy]pyrazin-2-amine;N-methyl-1-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanamine is sourced from PubChem (CID 157493261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).