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

C30H28N4 — CID 4125578

IUPAC4-(4-benzylpiperidin-1-yl)-5,7-diphenylpyrrolo[2,3-d]pyrimidine
SMILESc1ccc(CC2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccccc3)CC2)cc1
InChIInChI=1S/C30H28N4/c1-4-10-23(11-5-1)20-24-16-18-33(19-17-24)29-28-27(25-12-6-2-7-13-25)21-34(30(28)32-22-31-29)26-14-8-3-9-15-26/h1-15,21-22,24H,16-20H2
InChIKeyVUOZZGFEVILPJF-UHFFFAOYSA-N
MW444.58 g/mol
LogP6.55
Rot. Bonds5

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

4-(4-benzylpiperidin-1-yl)-5,7-diphenylpyrrolo[2,3-d]pyrimidine (PubChem CID 4125578) has the molecular formula C30H28N4 and a molecular weight of 444.58 g/mol. Its IUPAC name is 4-(4-benzylpiperidin-1-yl)-5,7-diphenylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(4-benzylpiperidin-1-yl)-5,7-diphenylpyrrolo[2,3-d]pyrimidine
PubChem CID4125578
Molecular FormulaC30H28N4
Molecular Weight444.58 g/mol
Exact Mass444.23
IUPAC Name4-(4-benzylpiperidin-1-yl)-5,7-diphenylpyrrolo[2,3-d]pyrimidine
SMILESc1ccc(CC2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccccc3)CC2)cc1
InChIInChI=1S/C30H28N4/c1-4-10-23(11-5-1)20-24-16-18-33(19-17-24)29-28-27(25-12-6-2-7-13-25)21-34(30(28)32-22-31-29)26-14-8-3-9-15-26/h1-15,21-22,24H,16-20H2
InChIKeyVUOZZGFEVILPJF-UHFFFAOYSA-N
XLogP6.55
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 56.55
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)-5,7-diphenylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-(4-benzylpiperidin-1-yl)-5,7-diphenylpyrrolo[2,3-d]pyrimidine (CID 4125578) is 4-(4-benzylpiperidin-1-yl)-5,7-diphenylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(4-benzylpiperidin-1-yl)-5,7-diphenylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(4-benzylpiperidin-1-yl)-5,7-diphenylpyrrolo[2,3-d]pyrimidine is c1ccc(CC2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccccc3)CC2)cc1.
What is the InChIKey of 4-(4-benzylpiperidin-1-yl)-5,7-diphenylpyrrolo[2,3-d]pyrimidine?
The InChIKey is VUOZZGFEVILPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4/c1-4-10-23(11-5-1)20-24-16-18-33(19-17-24)29-28-27(25-12-6-2-7-13-25)21-34(30(28)32-22-31-29)26-14-8-3-9-15-26/h1-15,21-22,24H,16-20H2.
What are the key properties of 4-(4-benzylpiperidin-1-yl)-5,7-diphenylpyrrolo[2,3-d]pyrimidine?
4-(4-benzylpiperidin-1-yl)-5,7-diphenylpyrrolo[2,3-d]pyrimidine has a molecular weight of 444.58 g/mol, XLogP of 6.55, 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)-5,7-diphenylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 4125578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).