3-[[2-[2-methoxy-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]thiophene-2-carboxamide

C27H32N6O4S2 — CID 68572502

IUPAC3-[[2-[2-methoxy-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]thiophene-2-carboxamide
SMILESCOc1cc(N2CCC(CCS(C)(=O)=O)CC2)ccc1Nc1cc2c(Nc3ccsc3C(N)=O)cncc2[nH]1
InChIInChI=1S/C27H32N6O4S2/c1-37-24-13-18(33-9-5-17(6-10-33)8-12-39(2,35)36)3-4-20(24)31-25-14-19-22(15-29-16-23(19)32-25)30-21-7-11-38-26(21)27(28)34/h3-4,7,11,13-17,30-32H,5-6,8-10,12H2,1-2H3,(H2,28,34)
InChIKeyFQUFZGDUEXALEA-UHFFFAOYSA-N
MW568.73 g/mol
LogP4.87
Rot. Bonds10

About 3-[[2-[2-methoxy-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]thiophene-2-carboxamide

3-[[2-[2-methoxy-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]thiophene-2-carboxamide (PubChem CID 68572502) has the molecular formula C27H32N6O4S2 and a molecular weight of 568.73 g/mol. Its IUPAC name is 3-[[2-[2-methoxy-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[[2-[2-methoxy-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]thiophene-2-carboxamide
PubChem CID68572502
Molecular FormulaC27H32N6O4S2
Molecular Weight568.73 g/mol
Exact Mass568.19
IUPAC Name3-[[2-[2-methoxy-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]thiophene-2-carboxamide
SMILESCOc1cc(N2CCC(CCS(C)(=O)=O)CC2)ccc1Nc1cc2c(Nc3ccsc3C(N)=O)cncc2[nH]1
InChIInChI=1S/C27H32N6O4S2/c1-37-24-13-18(33-9-5-17(6-10-33)8-12-39(2,35)36)3-4-20(24)31-25-14-19-22(15-29-16-23(19)32-25)30-21-7-11-38-26(21)27(28)34/h3-4,7,11,13-17,30-32H,5-6,8-10,12H2,1-2H3,(H2,28,34)
InChIKeyFQUFZGDUEXALEA-UHFFFAOYSA-N
XLogP4.87
TPSA142.44 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.73
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 167166233
2-[[2-[2-methoxy-5-(methylsulfonylmethyl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]benzamide
CID 68745500
2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperidin-1-yl]piperidin-1-yl]aniline
CID 59452961
2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-7-thiophen-2-ylthieno[3,2-d]pyrimidine-6-carboxamide
CID 71747028
3-[[2-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-2-methoxyanilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 90985750
3-[[2-[2-(difluoromethoxy)-4-(4-hydroxypiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 164568370
3-[[2-[4-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-2-(difluoromethoxy)anilino]-5-chloropyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 170680694
3-[1-[4-[[5-chloro-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]propan-1-ol
CID 146926267
2,4-difluoro-6-[[2-[(6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl)amino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]benzamide
CID 68794005
(6S)-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062385
3-[[2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(difluoromethoxy)anilino]-5-chloropyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 170680751
1-(3,4-dichlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidine
CID 140978552

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-methoxy-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]thiophene-2-carboxamide?
The IUPAC name of 3-[[2-[2-methoxy-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]thiophene-2-carboxamide (CID 68572502) is 3-[[2-[2-methoxy-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]thiophene-2-carboxamide.
What is the SMILES notation for 3-[[2-[2-methoxy-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]thiophene-2-carboxamide?
The canonical SMILES for 3-[[2-[2-methoxy-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]thiophene-2-carboxamide is COc1cc(N2CCC(CCS(C)(=O)=O)CC2)ccc1Nc1cc2c(Nc3ccsc3C(N)=O)cncc2[nH]1.
What is the InChIKey of 3-[[2-[2-methoxy-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]thiophene-2-carboxamide?
The InChIKey is FQUFZGDUEXALEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O4S2/c1-37-24-13-18(33-9-5-17(6-10-33)8-12-39(2,35)36)3-4-20(24)31-25-14-19-22(15-29-16-23(19)32-25)30-21-7-11-38-26(21)27(28)34/h3-4,7,11,13-17,30-32H,5-6,8-10,12H2,1-2H3,(H2,28,34).
What are the key properties of 3-[[2-[2-methoxy-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]thiophene-2-carboxamide?
3-[[2-[2-methoxy-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]thiophene-2-carboxamide has a molecular weight of 568.73 g/mol, XLogP of 4.87, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-methoxy-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 68572502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).