4-[4-amino-5-(6-chloro-2-thiophen-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylcyclohexane-1-carboxamide

C27H25ClN6OS — CID 66676447

IUPAC4-[4-amino-5-(6-chloro-2-thiophen-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(n2cc(-c3cc4nc(-c5cccs5)ccc4cc3Cl)c3c(N)ncnc32)CC1
InChIInChI=1S/C27H25ClN6OS/c1-30-27(35)15-4-7-17(8-5-15)34-13-19(24-25(29)31-14-32-26(24)34)18-12-22-16(11-20(18)28)6-9-21(33-22)23-3-2-10-36-23/h2-3,6,9-15,17H,4-5,7-8H2,1H3,(H,30,35)(H2,29,31,32)
InChIKeyOTBNXLQGVLNXHN-UHFFFAOYSA-N
MW517.06 g/mol
LogP6.09
Rot. Bonds4

About 4-[4-amino-5-(6-chloro-2-thiophen-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylcyclohexane-1-carboxamide

4-[4-amino-5-(6-chloro-2-thiophen-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylcyclohexane-1-carboxamide (PubChem CID 66676447) has the molecular formula C27H25ClN6OS and a molecular weight of 517.06 g/mol. Its IUPAC name is 4-[4-amino-5-(6-chloro-2-thiophen-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[4-amino-5-(6-chloro-2-thiophen-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylcyclohexane-1-carboxamide
PubChem CID66676447
Molecular FormulaC27H25ClN6OS
Molecular Weight517.06 g/mol
Exact Mass516.15
IUPAC Name4-[4-amino-5-(6-chloro-2-thiophen-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(n2cc(-c3cc4nc(-c5cccs5)ccc4cc3Cl)c3c(N)ncnc32)CC1
InChIInChI=1S/C27H25ClN6OS/c1-30-27(35)15-4-7-17(8-5-15)34-13-19(24-25(29)31-14-32-26(24)34)18-12-22-16(11-20(18)28)6-9-21(33-22)23-3-2-10-36-23/h2-3,6,9-15,17H,4-5,7-8H2,1H3,(H,30,35)(H2,29,31,32)
InChIKeyOTBNXLQGVLNXHN-UHFFFAOYSA-N
XLogP6.09
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.06
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-amino-5-(6-chloro-2-thiophen-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylcyclohexane-1-carboxamide with MolForge

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Related Compounds

3-[4-amino-5-(2-thiophen-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutan-1-ol
CID 66676437
4-[4-amino-5-(2-thiophen-2-ylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]-N-methylcyclohexane-1-carboxamide
CID 66676979
4-[8-amino-6-(6-chloro-2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxamide
CID 69304753
[4-[5-(6-chloro-2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]methanamine
CID 69305291
1-[4-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
CID 59633608
1-(2-amino-2-thiophen-2-ylacetyl)-N-methylpiperidine-4-carboxamide
CID 115286098
5-(2-aminopyrimidin-5-yl)-7-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine
CID 162364990
N-[4-[4-amino-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]cyclopropanecarboxamide
CID 67980805
N-[3-[4-amino-7-(1-cyclopropylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-chloro-4-methoxybenzenesulfonamide
CID 138707677
4-[4-amino-3-(2-pyridin-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid
CID 90825625
1-[7-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,1,3-benzoxadiazol-4-yl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea
CID 171090822
N-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]cyclopropanecarboxamide
CID 121169632

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-(6-chloro-2-thiophen-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-[4-amino-5-(6-chloro-2-thiophen-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylcyclohexane-1-carboxamide (CID 66676447) is 4-[4-amino-5-(6-chloro-2-thiophen-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[4-amino-5-(6-chloro-2-thiophen-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[4-amino-5-(6-chloro-2-thiophen-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylcyclohexane-1-carboxamide is CNC(=O)C1CCC(n2cc(-c3cc4nc(-c5cccs5)ccc4cc3Cl)c3c(N)ncnc32)CC1.
What is the InChIKey of 4-[4-amino-5-(6-chloro-2-thiophen-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylcyclohexane-1-carboxamide?
The InChIKey is OTBNXLQGVLNXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6OS/c1-30-27(35)15-4-7-17(8-5-15)34-13-19(24-25(29)31-14-32-26(24)34)18-12-22-16(11-20(18)28)6-9-21(33-22)23-3-2-10-36-23/h2-3,6,9-15,17H,4-5,7-8H2,1H3,(H,30,35)(H2,29,31,32).
What are the key properties of 4-[4-amino-5-(6-chloro-2-thiophen-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylcyclohexane-1-carboxamide?
4-[4-amino-5-(6-chloro-2-thiophen-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 517.06 g/mol, XLogP of 6.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-5-(6-chloro-2-thiophen-2-ylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 66676447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).