N-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;ethanol;N-[3-[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide;4-N-methyl-4-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]benzene-1,4-diamine

C90H107ClN24O15S3 — CID 158956694

IUPACN-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;ethanol;N-[3-[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide;4-N-methyl-4-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]benzene-1,4-diamine
SMILESC=CC(=O)Nc1cccc(Oc2nc(Cl)nc3c2ncn3C2CCCCO2)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(C)[C@H]4CCN(S(C)(=O)=O)C4)cc3)nc3c2ncn3C2CCCCO2)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(C)[C@H]4CCN(S(C)(=O)=O)C4)cc3)nc3nc[nH]c23)c1.CCO.CN(c1ccc(N)cc1)[C@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C31H36N8O5S.C26H28N8O4S.C19H18ClN5O3.C12H19N3O2S.C2H6O/c1-4-26(40)33-22-8-7-9-25(18-22)44-30-28-29(39(20-32-28)27-10-5-6-17-43-27)35-31(36-30)34-21-11-13-23(14-12-21)37(2)24-15-16-38(19-24)45(3,41)42;1-4-22(35)29-18-6-5-7-21(14-18)38-25-23-24(28-16-27-23)31-26(32-25)30-17-8-10-19(11-9-17)33(2)20-12-13-34(15-20)39(3,36)37;1-2-14(26)22-12-6-5-7-13(10-12)28-18-16-17(23-19(20)24-18)25(11-21-16)15-8-3-4-9-27-15;1-14(11-5-3-10(13)4-6-11)12-7-8-15(9-12)18(2,16)17;1-2-3/h4,7-9,11-14,18,20,24,27H,1,5-6,10,15-17,19H2,2-3H3,(H,33,40)(H,34,35,36);4-11,14,16,20H,1,12-13,15H2,2-3H3,(H,29,35)(H2,27,28,30,31,32);2,5-7,10-11,15H,1,3-4,8-9H2,(H,22,26);3-6,12H,7-9,13H2,1-2H3;3H,2H2,1H3/t24-,27?;20-;;12-;/m00.0./s1
InChIKeyJMBZSQHUVQNSIL-QUVTWOORSA-N
MW1896.65 g/mol
LogP12.97
Rot. Bonds27

About N-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;ethanol;N-[3-[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide;4-N-methyl-4-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]benzene-1,4-diamine

N-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;ethanol;N-[3-[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide;4-N-methyl-4-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]benzene-1,4-diamine (PubChem CID 158956694) has the molecular formula C90H107ClN24O15S3 and a molecular weight of 1896.65 g/mol. Its IUPAC name is N-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;ethanol;N-[3-[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide;4-N-methyl-4-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]benzene-1,4-diamine.

Molecular Properties

Compound NameN-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;ethanol;N-[3-[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide;4-N-methyl-4-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]benzene-1,4-diamine
PubChem CID158956694
Molecular FormulaC90H107ClN24O15S3
Molecular Weight1896.65 g/mol
Exact Mass1894.72
IUPAC NameN-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;ethanol;N-[3-[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide;4-N-methyl-4-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]benzene-1,4-diamine
SMILESC=CC(=O)Nc1cccc(Oc2nc(Cl)nc3c2ncn3C2CCCCO2)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(C)[C@H]4CCN(S(C)(=O)=O)C4)cc3)nc3c2ncn3C2CCCCO2)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(C)[C@H]4CCN(S(C)(=O)=O)C4)cc3)nc3nc[nH]c23)c1.CCO.CN(c1ccc(N)cc1)[C@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C31H36N8O5S.C26H28N8O4S.C19H18ClN5O3.C12H19N3O2S.C2H6O/c1-4-26(40)33-22-8-7-9-25(18-22)44-30-28-29(39(20-32-28)27-10-5-6-17-43-27)35-31(36-30)34-21-11-13-23(14-12-21)37(2)24-15-16-38(19-24)45(3,41)42;1-4-22(35)29-18-6-5-7-21(14-18)38-25-23-24(28-16-27-23)31-26(32-25)30-17-8-10-19(11-9-17)33(2)20-12-13-34(15-20)39(3,36)37;1-2-14(26)22-12-6-5-7-13(10-12)28-18-16-17(23-19(20)24-18)25(11-21-16)15-8-3-4-9-27-15;1-14(11-5-3-10(13)4-6-11)12-7-8-15(9-12)18(2,16)17;1-2-3/h4,7-9,11-14,18,20,24,27H,1,5-6,10,15-17,19H2,2-3H3,(H,33,40)(H,34,35,36);4-11,14,16,20H,1,12-13,15H2,2-3H3,(H,29,35)(H2,27,28,30,31,32);2,5-7,10-11,15H,1,3-4,8-9H2,(H,22,26);3-6,12H,7-9,13H2,1-2H3;3H,2H2,1H3/t24-,27?;20-;;12-;/m00.0./s1
InChIKeyJMBZSQHUVQNSIL-QUVTWOORSA-N
XLogP12.97
TPSA467.28 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds27
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001896.65
LogP ≤ 512.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;ethanol;N-[3-[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide;4-N-methyl-4-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]benzene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;ethanol;N-[3-[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide;4-N-methyl-4-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]benzene-1,4-diamine?
The IUPAC name of N-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;ethanol;N-[3-[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide;4-N-methyl-4-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]benzene-1,4-diamine (CID 158956694) is N-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;ethanol;N-[3-[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide;4-N-methyl-4-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]benzene-1,4-diamine.
What is the SMILES notation for N-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;ethanol;N-[3-[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide;4-N-methyl-4-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]benzene-1,4-diamine?
The canonical SMILES for N-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;ethanol;N-[3-[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide;4-N-methyl-4-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]benzene-1,4-diamine is C=CC(=O)Nc1cccc(Oc2nc(Cl)nc3c2ncn3C2CCCCO2)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(C)[C@H]4CCN(S(C)(=O)=O)C4)cc3)nc3c2ncn3C2CCCCO2)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(C)[C@H]4CCN(S(C)(=O)=O)C4)cc3)nc3nc[nH]c23)c1.CCO.CN(c1ccc(N)cc1)[C@H]1CCN(S(C)(=O)=O)C1.
What is the InChIKey of N-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;ethanol;N-[3-[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide;4-N-methyl-4-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]benzene-1,4-diamine?
The InChIKey is JMBZSQHUVQNSIL-QUVTWOORSA-N. The full InChI is InChI=1S/C31H36N8O5S.C26H28N8O4S.C19H18ClN5O3.C12H19N3O2S.C2H6O/c1-4-26(40)33-22-8-7-9-25(18-22)44-30-28-29(39(20-32-28)27-10-5-6-17-43-27)35-31(36-30)34-21-11-13-23(14-12-21)37(2)24-15-16-38(19-24)45(3,41)42;1-4-22(35)29-18-6-5-7-21(14-18)38-25-23-24(28-16-27-23)31-26(32-25)30-17-8-10-19(11-9-17)33(2)20-12-13-34(15-20)39(3,36)37;1-2-14(26)22-12-6-5-7-13(10-12)28-18-16-17(23-19(20)24-18)25(11-21-16)15-8-3-4-9-27-15;1-14(11-5-3-10(13)4-6-11)12-7-8-15(9-12)18(2,16)17;1-2-3/h4,7-9,11-14,18,20,24,27H,1,5-6,10,15-17,19H2,2-3H3,(H,33,40)(H,34,35,36);4-11,14,16,20H,1,12-13,15H2,2-3H3,(H,29,35)(H2,27,28,30,31,32);2,5-7,10-11,15H,1,3-4,8-9H2,(H,22,26);3-6,12H,7-9,13H2,1-2H3;3H,2H2,1H3/t24-,27?;20-;;12-;/m00.0./s1.
What are the key properties of N-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;ethanol;N-[3-[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide;4-N-methyl-4-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]benzene-1,4-diamine?
N-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;ethanol;N-[3-[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide;4-N-methyl-4-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]benzene-1,4-diamine has a molecular weight of 1896.65 g/mol, XLogP of 12.97, 27 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-chloro-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;ethanol;N-[3-[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-9-(oxan-2-yl)purin-6-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide;4-N-methyl-4-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]benzene-1,4-diamine is sourced from PubChem (CID 158956694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).