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

C29H31ClFN5O — CID 21302936

IUPAC4-chloro-5-(3-fluoro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidine
SMILESCN1CCN(C2CCC(n3cc(-c4ccc(Oc5ccccc5)c(F)c4)c4c(Cl)ncnc43)CC2)CC1
InChIInChI=1S/C29H31ClFN5O/c1-34-13-15-35(16-14-34)21-8-10-22(11-9-21)36-18-24(27-28(30)32-19-33-29(27)36)20-7-12-26(25(31)17-20)37-23-5-3-2-4-6-23/h2-7,12,17-19,21-22H,8-11,13-16H2,1H3
InChIKeyFFMIACFJWZJSCC-UHFFFAOYSA-N
MW520.05 g/mol
LogP6.41
Rot. Bonds5

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

4-chloro-5-(3-fluoro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidine (PubChem CID 21302936) has the molecular formula C29H31ClFN5O and a molecular weight of 520.05 g/mol. Its IUPAC name is 4-chloro-5-(3-fluoro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-5-(3-fluoro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidine
PubChem CID21302936
Molecular FormulaC29H31ClFN5O
Molecular Weight520.05 g/mol
Exact Mass519.22
IUPAC Name4-chloro-5-(3-fluoro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidine
SMILESCN1CCN(C2CCC(n3cc(-c4ccc(Oc5ccccc5)c(F)c4)c4c(Cl)ncnc43)CC2)CC1
InChIInChI=1S/C29H31ClFN5O/c1-34-13-15-35(16-14-34)21-8-10-22(11-9-21)36-18-24(27-28(30)32-19-33-29(27)36)20-7-12-26(25(31)17-20)37-23-5-3-2-4-6-23/h2-7,12,17-19,21-22H,8-11,13-16H2,1H3
InChIKeyFFMIACFJWZJSCC-UHFFFAOYSA-N
XLogP6.41
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.05
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-chloro-5-(3-fluoro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(3-fluoro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-5-(3-fluoro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidine (CID 21302936) is 4-chloro-5-(3-fluoro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-5-(3-fluoro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-5-(3-fluoro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidine is CN1CCN(C2CCC(n3cc(-c4ccc(Oc5ccccc5)c(F)c4)c4c(Cl)ncnc43)CC2)CC1.
What is the InChIKey of 4-chloro-5-(3-fluoro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidine?
The InChIKey is FFMIACFJWZJSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN5O/c1-34-13-15-35(16-14-34)21-8-10-22(11-9-21)36-18-24(27-28(30)32-19-33-29(27)36)20-7-12-26(25(31)17-20)37-23-5-3-2-4-6-23/h2-7,12,17-19,21-22H,8-11,13-16H2,1H3.
What are the key properties of 4-chloro-5-(3-fluoro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidine?
4-chloro-5-(3-fluoro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidine has a molecular weight of 520.05 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(3-fluoro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 21302936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).