[5-[[4-[4-(2-cyclopropylethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(3,3-difluorobutan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(4,4-difluoropentoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone

C113H124F4N30O9 — CID 160620005

IUPAC[5-[[4-[4-(2-cyclopropylethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(3,3-difluorobutan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(4,4-difluoropentoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCC(Oc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1)C(C)(F)F.CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OCCC6CC6)ccn5)n4)ccc3[nH]2)CC1.CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OCCCC(C)(F)F)ccn5)n4)ccc3[nH]2)CC1.COCCn1cncc1COc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1
InChIInChI=1S/C30H33N9O3.C28H31F2N7O2.C28H31N7O2.C27H29F2N7O2/c1-37-9-11-38(12-10-37)29(40)28-16-21-15-22(3-4-25(21)35-28)34-30-33-8-6-26(36-30)27-17-24(5-7-32-27)42-19-23-18-31-20-39(23)13-14-41-2;1-28(29,30)8-3-15-39-21-6-9-31-24(18-21)23-7-10-32-27(35-23)33-20-4-5-22-19(16-20)17-25(34-22)26(38)37-13-11-36(2)12-14-37;1-34-11-13-35(14-12-34)27(36)26-17-20-16-21(4-5-23(20)32-26)31-28-30-10-7-24(33-28)25-18-22(6-9-29-25)37-15-8-19-2-3-19;1-17(27(2,28)29)38-20-6-8-30-23(16-20)22-7-9-31-26(34-22)32-19-4-5-21-18(14-19)15-24(33-21)25(37)36-12-10-35(3)11-13-36/h3-8,15-18,20,35H,9-14,19H2,1-2H3,(H,33,34,36);4-7,9-10,16-18,34H,3,8,11-15H2,1-2H3,(H,32,33,35);4-7,9-10,16-19,32H,2-3,8,11-15H2,1H3,(H,30,31,33);4-9,14-17,33H,10-13H2,1-3H3,(H,31,32,34)
InChIKeyRGOWHINANFGZOR-UHFFFAOYSA-N
MW2122.43 g/mol
LogP17.44
Rot. Bonds34

About [5-[[4-[4-(2-cyclopropylethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(3,3-difluorobutan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(4,4-difluoropentoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone

[5-[[4-[4-(2-cyclopropylethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(3,3-difluorobutan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(4,4-difluoropentoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 160620005) has the molecular formula C113H124F4N30O9 and a molecular weight of 2122.43 g/mol. Its IUPAC name is [5-[[4-[4-(2-cyclopropylethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(3,3-difluorobutan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(4,4-difluoropentoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-[[4-[4-(2-cyclopropylethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(3,3-difluorobutan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(4,4-difluoropentoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID160620005
Molecular FormulaC113H124F4N30O9
Molecular Weight2122.43 g/mol
Exact Mass2121.01
IUPAC Name[5-[[4-[4-(2-cyclopropylethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(3,3-difluorobutan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(4,4-difluoropentoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCC(Oc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1)C(C)(F)F.CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OCCC6CC6)ccn5)n4)ccc3[nH]2)CC1.CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OCCCC(C)(F)F)ccn5)n4)ccc3[nH]2)CC1.COCCn1cncc1COc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1
InChIInChI=1S/C30H33N9O3.C28H31F2N7O2.C28H31N7O2.C27H29F2N7O2/c1-37-9-11-38(12-10-37)29(40)28-16-21-15-22(3-4-25(21)35-28)34-30-33-8-6-26(36-30)27-17-24(5-7-32-27)42-19-23-18-31-20-39(23)13-14-41-2;1-28(29,30)8-3-15-39-21-6-9-31-24(18-21)23-7-10-32-27(35-23)33-20-4-5-22-19(16-20)17-25(34-22)26(38)37-13-11-36(2)12-14-37;1-34-11-13-35(14-12-34)27(36)26-17-20-16-21(4-5-23(20)32-26)31-28-30-10-7-24(33-28)25-18-22(6-9-29-25)37-15-8-19-2-3-19;1-17(27(2,28)29)38-20-6-8-30-23(16-20)22-7-9-31-26(34-22)32-19-4-5-21-18(14-19)15-24(33-21)25(37)36-12-10-35(3)11-13-36/h3-8,15-18,20,35H,9-14,19H2,1-2H3,(H,33,34,36);4-7,9-10,16-18,34H,3,8,11-15H2,1-2H3,(H,32,33,35);4-7,9-10,16-19,32H,2-3,8,11-15H2,1H3,(H,30,31,33);4-9,14-17,33H,10-13H2,1-3H3,(H,31,32,34)
InChIKeyRGOWHINANFGZOR-UHFFFAOYSA-N
XLogP17.44
TPSA424.13 Ų
H-Bond Donors8
H-Bond Acceptors31
Rotatable Bonds34
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002122.43
LogP ≤ 517.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze [5-[[4-[4-(2-cyclopropylethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(3,3-difluorobutan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(4,4-difluoropentoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[[4-[4-(2-cyclopropylethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(3,3-difluorobutan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(4,4-difluoropentoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-[[4-[4-(2-cyclopropylethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(3,3-difluorobutan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(4,4-difluoropentoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 160620005) is [5-[[4-[4-(2-cyclopropylethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(3,3-difluorobutan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(4,4-difluoropentoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-[[4-[4-(2-cyclopropylethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(3,3-difluorobutan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(4,4-difluoropentoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-[[4-[4-(2-cyclopropylethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(3,3-difluorobutan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(4,4-difluoropentoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone is CC(Oc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1)C(C)(F)F.CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OCCC6CC6)ccn5)n4)ccc3[nH]2)CC1.CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OCCCC(C)(F)F)ccn5)n4)ccc3[nH]2)CC1.COCCn1cncc1COc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1.
What is the InChIKey of [5-[[4-[4-(2-cyclopropylethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(3,3-difluorobutan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(4,4-difluoropentoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is RGOWHINANFGZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O3.C28H31F2N7O2.C28H31N7O2.C27H29F2N7O2/c1-37-9-11-38(12-10-37)29(40)28-16-21-15-22(3-4-25(21)35-28)34-30-33-8-6-26(36-30)27-17-24(5-7-32-27)42-19-23-18-31-20-39(23)13-14-41-2;1-28(29,30)8-3-15-39-21-6-9-31-24(18-21)23-7-10-32-27(35-23)33-20-4-5-22-19(16-20)17-25(34-22)26(38)37-13-11-36(2)12-14-37;1-34-11-13-35(14-12-34)27(36)26-17-20-16-21(4-5-23(20)32-26)31-28-30-10-7-24(33-28)25-18-22(6-9-29-25)37-15-8-19-2-3-19;1-17(27(2,28)29)38-20-6-8-30-23(16-20)22-7-9-31-26(34-22)32-19-4-5-21-18(14-19)15-24(33-21)25(37)36-12-10-35(3)11-13-36/h3-8,15-18,20,35H,9-14,19H2,1-2H3,(H,33,34,36);4-7,9-10,16-18,34H,3,8,11-15H2,1-2H3,(H,32,33,35);4-7,9-10,16-19,32H,2-3,8,11-15H2,1H3,(H,30,31,33);4-9,14-17,33H,10-13H2,1-3H3,(H,31,32,34).
What are the key properties of [5-[[4-[4-(2-cyclopropylethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(3,3-difluorobutan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(4,4-difluoropentoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
[5-[[4-[4-(2-cyclopropylethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(3,3-difluorobutan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(4,4-difluoropentoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 2122.43 g/mol, XLogP of 17.44, 34 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[4-(2-cyclopropylethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(3,3-difluorobutan-2-yloxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(4,4-difluoropentoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 160620005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).