4-[4-amino-5-(2-phenoxyquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxamide

C28H26N6O2 — CID 66675812

IUPAC4-[4-amino-5-(2-phenoxyquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2cc(-c3ccc4ccc(Oc5ccccc5)nc4c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C28H26N6O2/c29-26-25-22(15-34(28(25)32-16-31-26)20-11-8-18(9-12-20)27(30)35)19-7-6-17-10-13-24(33-23(17)14-19)36-21-4-2-1-3-5-21/h1-7,10,13-16,18,20H,8-9,11-12H2,(H2,30,35)(H2,29,31,32)
InChIKeyLKZGLEUCEPGZFS-UHFFFAOYSA-N
MW478.56 g/mol
LogP5.24
Rot. Bonds5

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

4-[4-amino-5-(2-phenoxyquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxamide (PubChem CID 66675812) has the molecular formula C28H26N6O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 4-[4-amino-5-(2-phenoxyquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[4-amino-5-(2-phenoxyquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxamide
PubChem CID66675812
Molecular FormulaC28H26N6O2
Molecular Weight478.56 g/mol
Exact Mass478.21
IUPAC Name4-[4-amino-5-(2-phenoxyquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2cc(-c3ccc4ccc(Oc5ccccc5)nc4c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C28H26N6O2/c29-26-25-22(15-34(28(25)32-16-31-26)20-11-8-18(9-12-20)27(30)35)19-7-6-17-10-13-24(33-23(17)14-19)36-21-4-2-1-3-5-21/h1-7,10,13-16,18,20H,8-9,11-12H2,(H2,30,35)(H2,29,31,32)
InChIKeyLKZGLEUCEPGZFS-UHFFFAOYSA-N
XLogP5.24
TPSA121.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-amino-3-(2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxamide
CID 66677064
4-[4-amino-5-(6-chloro-2-phenoxyquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylcyclohexane-1-carboxamide
CID 66676499
N,N-bis[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide
CID 175332411
acetic acid;5-(3-fluoro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 86589013
acetic acid;5-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzaldehyde
CID 86589014
[1-amino-4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]methanol
CID 22736412
5-(3-chloro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 21302940
2-[4-(4-amino-5-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]ethanol
CID 121334799
7-[4-amino-7-[4-(azetidine-1-carbonyl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenylisoquinolin-1-one
CID 178177506
carbamic acid;3-(6-chloro-2-phenoxyquinolin-7-yl)-1-cyclohexylpyrazolo[3,4-d]pyrimidin-4-amine
CID 130332111
carbamoyl 4-[4-amino-5-(2-phenoxyquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
CID 90731949
4-[4-[4-amino-5-(3-methoxy-4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid
CID 166758755

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-(2-phenoxyquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[4-amino-5-(2-phenoxyquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxamide (CID 66675812) is 4-[4-amino-5-(2-phenoxyquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[4-amino-5-(2-phenoxyquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[4-amino-5-(2-phenoxyquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxamide is NC(=O)C1CCC(n2cc(-c3ccc4ccc(Oc5ccccc5)nc4c3)c3c(N)ncnc32)CC1.
What is the InChIKey of 4-[4-amino-5-(2-phenoxyquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxamide?
The InChIKey is LKZGLEUCEPGZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2/c29-26-25-22(15-34(28(25)32-16-31-26)20-11-8-18(9-12-20)27(30)35)19-7-6-17-10-13-24(33-23(17)14-19)36-21-4-2-1-3-5-21/h1-7,10,13-16,18,20H,8-9,11-12H2,(H2,30,35)(H2,29,31,32).
What are the key properties of 4-[4-amino-5-(2-phenoxyquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxamide?
4-[4-amino-5-(2-phenoxyquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxamide has a molecular weight of 478.56 g/mol, XLogP of 5.24, 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-(2-phenoxyquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 66675812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).