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

C25H25ClN4 — CID 4282190

IUPAC7-(3-chloro-4-methylphenyl)-4-(3-methylpiperidin-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESCc1ccc(-n2cc(-c3ccccc3)c3c(N4CCCC(C)C4)ncnc32)cc1Cl
InChIInChI=1S/C25H25ClN4/c1-17-7-6-12-29(14-17)24-23-21(19-8-4-3-5-9-19)15-30(25(23)28-16-27-24)20-11-10-18(2)22(26)13-20/h3-5,8-11,13,15-17H,6-7,12,14H2,1-2H3
InChIKeyPAWABQSJWBCIMR-UHFFFAOYSA-N
MW416.96 g/mol
LogP6.29
Rot. Bonds3

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

7-(3-chloro-4-methylphenyl)-4-(3-methylpiperidin-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine (PubChem CID 4282190) has the molecular formula C25H25ClN4 and a molecular weight of 416.96 g/mol. Its IUPAC name is 7-(3-chloro-4-methylphenyl)-4-(3-methylpiperidin-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-(3-chloro-4-methylphenyl)-4-(3-methylpiperidin-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine
PubChem CID4282190
Molecular FormulaC25H25ClN4
Molecular Weight416.96 g/mol
Exact Mass416.18
IUPAC Name7-(3-chloro-4-methylphenyl)-4-(3-methylpiperidin-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESCc1ccc(-n2cc(-c3ccccc3)c3c(N4CCCC(C)C4)ncnc32)cc1Cl
InChIInChI=1S/C25H25ClN4/c1-17-7-6-12-29(14-17)24-23-21(19-8-4-3-5-9-19)15-30(25(23)28-16-27-24)20-11-10-18(2)22(26)13-20/h3-5,8-11,13,15-17H,6-7,12,14H2,1-2H3
InChIKeyPAWABQSJWBCIMR-UHFFFAOYSA-N
XLogP6.29
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.96
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-methylphenyl)-4-(3-methylpiperidin-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-(3-chloro-4-methylphenyl)-4-(3-methylpiperidin-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine (CID 4282190) is 7-(3-chloro-4-methylphenyl)-4-(3-methylpiperidin-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-(3-chloro-4-methylphenyl)-4-(3-methylpiperidin-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-(3-chloro-4-methylphenyl)-4-(3-methylpiperidin-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine is Cc1ccc(-n2cc(-c3ccccc3)c3c(N4CCCC(C)C4)ncnc32)cc1Cl.
What is the InChIKey of 7-(3-chloro-4-methylphenyl)-4-(3-methylpiperidin-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine?
The InChIKey is PAWABQSJWBCIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4/c1-17-7-6-12-29(14-17)24-23-21(19-8-4-3-5-9-19)15-30(25(23)28-16-27-24)20-11-10-18(2)22(26)13-20/h3-5,8-11,13,15-17H,6-7,12,14H2,1-2H3.
What are the key properties of 7-(3-chloro-4-methylphenyl)-4-(3-methylpiperidin-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine?
7-(3-chloro-4-methylphenyl)-4-(3-methylpiperidin-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine has a molecular weight of 416.96 g/mol, XLogP of 6.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-methylphenyl)-4-(3-methylpiperidin-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 4282190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).