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

C30H27ClN4 — CID 5130260

IUPAC4-(4-benzylpiperidin-1-yl)-7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESClc1ccc(-n2cc(-c3ccccc3)c3c(N4CCC(Cc5ccccc5)CC4)ncnc32)cc1
InChIInChI=1S/C30H27ClN4/c31-25-11-13-26(14-12-25)35-20-27(24-9-5-2-6-10-24)28-29(32-21-33-30(28)35)34-17-15-23(16-18-34)19-22-7-3-1-4-8-22/h1-14,20-21,23H,15-19H2
InChIKeyXCJRCENFQHVMDO-UHFFFAOYSA-N
MW479.03 g/mol
LogP7.20
Rot. Bonds5

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

4-(4-benzylpiperidin-1-yl)-7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine (PubChem CID 5130260) has the molecular formula C30H27ClN4 and a molecular weight of 479.03 g/mol. Its IUPAC name is 4-(4-benzylpiperidin-1-yl)-7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(4-benzylpiperidin-1-yl)-7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
PubChem CID5130260
Molecular FormulaC30H27ClN4
Molecular Weight479.03 g/mol
Exact Mass478.19
IUPAC Name4-(4-benzylpiperidin-1-yl)-7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESClc1ccc(-n2cc(-c3ccccc3)c3c(N4CCC(Cc5ccccc5)CC4)ncnc32)cc1
InChIInChI=1S/C30H27ClN4/c31-25-11-13-26(14-12-25)35-20-27(24-9-5-2-6-10-24)28-29(32-21-33-30(28)35)34-17-15-23(16-18-34)19-22-7-3-1-4-8-22/h1-14,20-21,23H,15-19H2
InChIKeyXCJRCENFQHVMDO-UHFFFAOYSA-N
XLogP7.20
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.03
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperidin-1-yl)-7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-(4-benzylpiperidin-1-yl)-7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine (CID 5130260) is 4-(4-benzylpiperidin-1-yl)-7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(4-benzylpiperidin-1-yl)-7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(4-benzylpiperidin-1-yl)-7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine is Clc1ccc(-n2cc(-c3ccccc3)c3c(N4CCC(Cc5ccccc5)CC4)ncnc32)cc1.
What is the InChIKey of 4-(4-benzylpiperidin-1-yl)-7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine?
The InChIKey is XCJRCENFQHVMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN4/c31-25-11-13-26(14-12-25)35-20-27(24-9-5-2-6-10-24)28-29(32-21-33-30(28)35)34-17-15-23(16-18-34)19-22-7-3-1-4-8-22/h1-14,20-21,23H,15-19H2.
What are the key properties of 4-(4-benzylpiperidin-1-yl)-7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine?
4-(4-benzylpiperidin-1-yl)-7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine has a molecular weight of 479.03 g/mol, XLogP of 7.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperidin-1-yl)-7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 5130260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).