3-[2-[2-[4-[(2-methylimidazol-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropanenitrile

C27H24N8OS — CID 25260892

IUPAC3-[2-[2-[4-[(2-methylimidazol-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropanenitrile
SMILESCc1nccn1Cc1ccc(Nc2nc(-c3cc4c(s3)CCN(C(=O)CC#N)C4)c3cc[nH]c3n2)cc1
InChIInChI=1S/C27H24N8OS/c1-17-29-11-13-34(17)15-18-2-4-20(5-3-18)31-27-32-25(21-7-10-30-26(21)33-27)23-14-19-16-35(24(36)6-9-28)12-8-22(19)37-23/h2-5,7,10-11,13-14H,6,8,12,15-16H2,1H3,(H2,30,31,32,33)
InChIKeyBJERCASEKUXSPJ-UHFFFAOYSA-N
MW508.61 g/mol
LogP4.78
Rot. Bonds6

About 3-[2-[2-[4-[(2-methylimidazol-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropanenitrile

3-[2-[2-[4-[(2-methylimidazol-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropanenitrile (PubChem CID 25260892) has the molecular formula C27H24N8OS and a molecular weight of 508.61 g/mol. Its IUPAC name is 3-[2-[2-[4-[(2-methylimidazol-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[2-[2-[4-[(2-methylimidazol-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropanenitrile
PubChem CID25260892
Molecular FormulaC27H24N8OS
Molecular Weight508.61 g/mol
Exact Mass508.18
IUPAC Name3-[2-[2-[4-[(2-methylimidazol-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropanenitrile
SMILESCc1nccn1Cc1ccc(Nc2nc(-c3cc4c(s3)CCN(C(=O)CC#N)C4)c3cc[nH]c3n2)cc1
InChIInChI=1S/C27H24N8OS/c1-17-29-11-13-34(17)15-18-2-4-20(5-3-18)31-27-32-25(21-7-10-30-26(21)33-27)23-14-19-16-35(24(36)6-9-28)12-8-22(19)37-23/h2-5,7,10-11,13-14H,6,8,12,15-16H2,1H3,(H2,30,31,32,33)
InChIKeyBJERCASEKUXSPJ-UHFFFAOYSA-N
XLogP4.78
TPSA115.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.61
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2-[2-[4-[(2-methylimidazol-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-[(2-methylimidazol-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[2-[2-[4-[(2-methylimidazol-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropanenitrile (CID 25260892) is 3-[2-[2-[4-[(2-methylimidazol-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[2-[2-[4-[(2-methylimidazol-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[2-[2-[4-[(2-methylimidazol-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropanenitrile is Cc1nccn1Cc1ccc(Nc2nc(-c3cc4c(s3)CCN(C(=O)CC#N)C4)c3cc[nH]c3n2)cc1.
What is the InChIKey of 3-[2-[2-[4-[(2-methylimidazol-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropanenitrile?
The InChIKey is BJERCASEKUXSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N8OS/c1-17-29-11-13-34(17)15-18-2-4-20(5-3-18)31-27-32-25(21-7-10-30-26(21)33-27)23-14-19-16-35(24(36)6-9-28)12-8-22(19)37-23/h2-5,7,10-11,13-14H,6,8,12,15-16H2,1H3,(H2,30,31,32,33).
What are the key properties of 3-[2-[2-[4-[(2-methylimidazol-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropanenitrile?
3-[2-[2-[4-[(2-methylimidazol-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropanenitrile has a molecular weight of 508.61 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[4-[(2-methylimidazol-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropanenitrile is sourced from PubChem (CID 25260892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).