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

C30H31ClN6O — CID 21302950

IUPAC5-[4-chloro-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzonitrile
SMILESCN1CCN(C2CCC(n3cc(-c4ccc(Oc5ccccc5)c(C#N)c4)c4c(Cl)ncnc43)CC2)CC1
InChIInChI=1S/C30H31ClN6O/c1-35-13-15-36(16-14-35)23-8-10-24(11-9-23)37-19-26(28-29(31)33-20-34-30(28)37)21-7-12-27(22(17-21)18-32)38-25-5-3-2-4-6-25/h2-7,12,17,19-20,23-24H,8-11,13-16H2,1H3
InChIKeyAZOFPXWIZBQMOV-UHFFFAOYSA-N
MW527.07 g/mol
LogP6.15
Rot. Bonds5

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

5-[4-chloro-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzonitrile (PubChem CID 21302950) has the molecular formula C30H31ClN6O and a molecular weight of 527.07 g/mol. Its IUPAC name is 5-[4-chloro-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzonitrile.

Molecular Properties

Compound Name5-[4-chloro-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzonitrile
PubChem CID21302950
Molecular FormulaC30H31ClN6O
Molecular Weight527.07 g/mol
Exact Mass526.22
IUPAC Name5-[4-chloro-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzonitrile
SMILESCN1CCN(C2CCC(n3cc(-c4ccc(Oc5ccccc5)c(C#N)c4)c4c(Cl)ncnc43)CC2)CC1
InChIInChI=1S/C30H31ClN6O/c1-35-13-15-36(16-14-35)23-8-10-24(11-9-23)37-19-26(28-29(31)33-20-34-30(28)37)21-7-12-27(22(17-21)18-32)38-25-5-3-2-4-6-25/h2-7,12,17,19-20,23-24H,8-11,13-16H2,1H3
InChIKeyAZOFPXWIZBQMOV-UHFFFAOYSA-N
XLogP6.15
TPSA70.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.07
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(3-chloro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 21302940
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-(4-methylphenoxy)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156857280
5-(2-methyl-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidine
CID 150305808
7-[1-(1-methylpiperidin-3-yl)piperidin-4-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 156857198
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-tert-butyl-4-(4-chloro-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl] carbamate
CID 175902630
2-[4-[4-amino-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]benzonitrile
CID 22736261
2-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-3-phenylpropanamide
CID 139922678
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

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzonitrile?
The IUPAC name of 5-[4-chloro-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzonitrile (CID 21302950) is 5-[4-chloro-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzonitrile.
What is the SMILES notation for 5-[4-chloro-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzonitrile?
The canonical SMILES for 5-[4-chloro-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzonitrile is CN1CCN(C2CCC(n3cc(-c4ccc(Oc5ccccc5)c(C#N)c4)c4c(Cl)ncnc43)CC2)CC1.
What is the InChIKey of 5-[4-chloro-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzonitrile?
The InChIKey is AZOFPXWIZBQMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN6O/c1-35-13-15-36(16-14-35)23-8-10-24(11-9-23)37-19-26(28-29(31)33-20-34-30(28)37)21-7-12-27(22(17-21)18-32)38-25-5-3-2-4-6-25/h2-7,12,17,19-20,23-24H,8-11,13-16H2,1H3.
What are the key properties of 5-[4-chloro-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzonitrile?
5-[4-chloro-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzonitrile has a molecular weight of 527.07 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzonitrile is sourced from PubChem (CID 21302950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).