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

C29H27ClN6O2 — CID 66676499

IUPAC4-[4-amino-5-(6-chloro-2-phenoxyquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(n2cc(-c3cc4nc(Oc5ccccc5)ccc4cc3Cl)c3c(N)ncnc32)CC1
InChIInChI=1S/C29H27ClN6O2/c1-32-29(37)17-7-10-19(11-8-17)36-15-22(26-27(31)33-16-34-28(26)36)21-14-24-18(13-23(21)30)9-12-25(35-24)38-20-5-3-2-4-6-20/h2-6,9,12-17,19H,7-8,10-11H2,1H3,(H,32,37)(H2,31,33,34)
InChIKeyYHQGZLGNLZMENT-UHFFFAOYSA-N
MW527.03 g/mol
LogP6.15
Rot. Bonds5

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

4-[4-amino-5-(6-chloro-2-phenoxyquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylcyclohexane-1-carboxamide (PubChem CID 66676499) has the molecular formula C29H27ClN6O2 and a molecular weight of 527.03 g/mol. Its IUPAC name is 4-[4-amino-5-(6-chloro-2-phenoxyquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[4-amino-5-(6-chloro-2-phenoxyquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylcyclohexane-1-carboxamide
PubChem CID66676499
Molecular FormulaC29H27ClN6O2
Molecular Weight527.03 g/mol
Exact Mass526.19
IUPAC Name4-[4-amino-5-(6-chloro-2-phenoxyquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(n2cc(-c3cc4nc(Oc5ccccc5)ccc4cc3Cl)c3c(N)ncnc32)CC1
InChIInChI=1S/C29H27ClN6O2/c1-32-29(37)17-7-10-19(11-8-17)36-15-22(26-27(31)33-16-34-28(26)36)21-14-24-18(13-23(21)30)9-12-25(35-24)38-20-5-3-2-4-6-20/h2-6,9,12-17,19H,7-8,10-11H2,1H3,(H,32,37)(H2,31,33,34)
InChIKeyYHQGZLGNLZMENT-UHFFFAOYSA-N
XLogP6.15
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.03
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-(6-chloro-2-phenoxyquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-[4-amino-5-(6-chloro-2-phenoxyquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylcyclohexane-1-carboxamide (CID 66676499) is 4-[4-amino-5-(6-chloro-2-phenoxyquinolin-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-phenoxyquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[4-amino-5-(6-chloro-2-phenoxyquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylcyclohexane-1-carboxamide is CNC(=O)C1CCC(n2cc(-c3cc4nc(Oc5ccccc5)ccc4cc3Cl)c3c(N)ncnc32)CC1.
What is the InChIKey of 4-[4-amino-5-(6-chloro-2-phenoxyquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylcyclohexane-1-carboxamide?
The InChIKey is YHQGZLGNLZMENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN6O2/c1-32-29(37)17-7-10-19(11-8-17)36-15-22(26-27(31)33-16-34-28(26)36)21-14-24-18(13-23(21)30)9-12-25(35-24)38-20-5-3-2-4-6-20/h2-6,9,12-17,19H,7-8,10-11H2,1H3,(H,32,37)(H2,31,33,34).
What are the key properties of 4-[4-amino-5-(6-chloro-2-phenoxyquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylcyclohexane-1-carboxamide?
4-[4-amino-5-(6-chloro-2-phenoxyquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 527.03 g/mol, XLogP of 6.15, 5 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-phenoxyquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 66676499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).