5-(3-chloro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine

C29H33ClN6O — CID 21302940

IUPAC5-(3-chloro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN1CCN(C2CCC(n3cc(-c4ccc(Oc5ccccc5)c(Cl)c4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C29H33ClN6O/c1-34-13-15-35(16-14-34)21-8-10-22(11-9-21)36-18-24(27-28(31)32-19-33-29(27)36)20-7-12-26(25(30)17-20)37-23-5-3-2-4-6-23/h2-7,12,17-19,21-22H,8-11,13-16H2,1H3,(H2,31,32,33)
InChIKeyOZMWFTSXZIIVOR-UHFFFAOYSA-N
MW517.08 g/mol
LogP5.86
Rot. Bonds5

About 5-(3-chloro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine

5-(3-chloro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 21302940) has the molecular formula C29H33ClN6O and a molecular weight of 517.08 g/mol. Its IUPAC name is 5-(3-chloro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(3-chloro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID21302940
Molecular FormulaC29H33ClN6O
Molecular Weight517.08 g/mol
Exact Mass516.24
IUPAC Name5-(3-chloro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN1CCN(C2CCC(n3cc(-c4ccc(Oc5ccccc5)c(Cl)c4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C29H33ClN6O/c1-34-13-15-35(16-14-34)21-8-10-22(11-9-21)36-18-24(27-28(31)32-19-33-29(27)36)20-7-12-26(25(30)17-20)37-23-5-3-2-4-6-23/h2-7,12,17-19,21-22H,8-11,13-16H2,1H3,(H2,31,32,33)
InChIKeyOZMWFTSXZIIVOR-UHFFFAOYSA-N
XLogP5.86
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.08
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
7-[3-(4-methylpiperazin-1-yl)cyclopentyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 10234440
5-[4-chloro-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzonitrile
CID 21302950
5-[4-(4-methylphenoxy)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156857280
7-[1-(1-methylpiperidin-3-yl)piperidin-4-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 156857198
N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-2-chloro-6-methylbenzamide
CID 21303002
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
2-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-3-phenylpropanamide
CID 139922678
7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;ethane;1-methylpiperazine
CID 156857412
N-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-4-chloro-5-methylquinazolin-2-amine
CID 87995880
7-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride
CID 22736348

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(3-chloro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 21302940) is 5-(3-chloro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(3-chloro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(3-chloro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine is CN1CCN(C2CCC(n3cc(-c4ccc(Oc5ccccc5)c(Cl)c4)c4c(N)ncnc43)CC2)CC1.
What is the InChIKey of 5-(3-chloro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is OZMWFTSXZIIVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O/c1-34-13-15-35(16-14-34)21-8-10-22(11-9-21)36-18-24(27-28(31)32-19-33-29(27)36)20-7-12-26(25(30)17-20)37-23-5-3-2-4-6-23/h2-7,12,17-19,21-22H,8-11,13-16H2,1H3,(H2,31,32,33).
What are the key properties of 5-(3-chloro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine?
5-(3-chloro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 517.08 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 21302940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).