7-(3-chloro-4-methylphenyl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine

C29H25Cl2N5 — CID 4086108

IUPAC7-(3-chloro-4-methylphenyl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESCc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5ccccc5Cl)CC4)ncnc32)cc1Cl
InChIInChI=1S/C29H25Cl2N5/c1-20-11-12-22(17-25(20)31)36-18-23(21-7-3-2-4-8-21)27-28(32-19-33-29(27)36)35-15-13-34(14-16-35)26-10-6-5-9-24(26)30/h2-12,17-19H,13-16H2,1H3
InChIKeyCYOCGIMGEQGMRP-UHFFFAOYSA-N
MW514.46 g/mol
LogP7.03
Rot. Bonds4

About 7-(3-chloro-4-methylphenyl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine

7-(3-chloro-4-methylphenyl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine (PubChem CID 4086108) has the molecular formula C29H25Cl2N5 and a molecular weight of 514.46 g/mol. Its IUPAC name is 7-(3-chloro-4-methylphenyl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-(3-chloro-4-methylphenyl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
PubChem CID4086108
Molecular FormulaC29H25Cl2N5
Molecular Weight514.46 g/mol
Exact Mass513.15
IUPAC Name7-(3-chloro-4-methylphenyl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESCc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5ccccc5Cl)CC4)ncnc32)cc1Cl
InChIInChI=1S/C29H25Cl2N5/c1-20-11-12-22(17-25(20)31)36-18-23(21-7-3-2-4-8-21)27-28(32-19-33-29(27)36)35-15-13-34(14-16-35)26-10-6-5-9-24(26)30/h2-12,17-19H,13-16H2,1H3
InChIKeyCYOCGIMGEQGMRP-UHFFFAOYSA-N
XLogP7.03
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.46
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-methylphenyl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-(3-chloro-4-methylphenyl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine (CID 4086108) is 7-(3-chloro-4-methylphenyl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-(3-chloro-4-methylphenyl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-(3-chloro-4-methylphenyl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine is Cc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5ccccc5Cl)CC4)ncnc32)cc1Cl.
What is the InChIKey of 7-(3-chloro-4-methylphenyl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine?
The InChIKey is CYOCGIMGEQGMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2N5/c1-20-11-12-22(17-25(20)31)36-18-23(21-7-3-2-4-8-21)27-28(32-19-33-29(27)36)35-15-13-34(14-16-35)26-10-6-5-9-24(26)30/h2-12,17-19H,13-16H2,1H3.
What are the key properties of 7-(3-chloro-4-methylphenyl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine?
7-(3-chloro-4-methylphenyl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine has a molecular weight of 514.46 g/mol, XLogP of 7.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-methylphenyl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 4086108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).