6-(6-methoxy-3-pyridinyl)-4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-7H-cyclopenta[d]pyrimidine

C28H28N6O — CID 159111041

IUPAC6-(6-methoxy-3-pyridinyl)-4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-7H-cyclopenta[d]pyrimidine
SMILESCOc1ccc(C2=Cc3c(ncnc3N3CCC(c4nc(-c5ccccc5)c(C)[nH]4)CC3)C2)cn1
InChIInChI=1S/C28H28N6O/c1-18-26(19-6-4-3-5-7-19)33-27(32-18)20-10-12-34(13-11-20)28-23-14-22(15-24(23)30-17-31-28)21-8-9-25(35-2)29-16-21/h3-9,14,16-17,20H,10-13,15H2,1-2H3,(H,32,33)
InChIKeyKEMLEIGDUHAQCL-UHFFFAOYSA-N
MW464.57 g/mol
LogP5.06
Rot. Bonds5

About 6-(6-methoxy-3-pyridinyl)-4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-7H-cyclopenta[d]pyrimidine

6-(6-methoxy-3-pyridinyl)-4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-7H-cyclopenta[d]pyrimidine (PubChem CID 159111041) has the molecular formula C28H28N6O and a molecular weight of 464.57 g/mol. Its IUPAC name is 6-(6-methoxy-3-pyridinyl)-4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-7H-cyclopenta[d]pyrimidine.

Molecular Properties

Compound Name6-(6-methoxy-3-pyridinyl)-4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-7H-cyclopenta[d]pyrimidine
PubChem CID159111041
Molecular FormulaC28H28N6O
Molecular Weight464.57 g/mol
Exact Mass464.23
IUPAC Name6-(6-methoxy-3-pyridinyl)-4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-7H-cyclopenta[d]pyrimidine
SMILESCOc1ccc(C2=Cc3c(ncnc3N3CCC(c4nc(-c5ccccc5)c(C)[nH]4)CC3)C2)cn1
InChIInChI=1S/C28H28N6O/c1-18-26(19-6-4-3-5-7-19)33-27(32-18)20-10-12-34(13-11-20)28-23-14-22(15-24(23)30-17-31-28)21-8-9-25(35-2)29-16-21/h3-9,14,16-17,20H,10-13,15H2,1-2H3,(H,32,33)
InChIKeyKEMLEIGDUHAQCL-UHFFFAOYSA-N
XLogP5.06
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(6-methoxy-3-pyridinyl)-4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-7H-cyclopenta[d]pyrimidine?
The IUPAC name of 6-(6-methoxy-3-pyridinyl)-4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-7H-cyclopenta[d]pyrimidine (CID 159111041) is 6-(6-methoxy-3-pyridinyl)-4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-7H-cyclopenta[d]pyrimidine.
What is the SMILES notation for 6-(6-methoxy-3-pyridinyl)-4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-7H-cyclopenta[d]pyrimidine?
The canonical SMILES for 6-(6-methoxy-3-pyridinyl)-4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-7H-cyclopenta[d]pyrimidine is COc1ccc(C2=Cc3c(ncnc3N3CCC(c4nc(-c5ccccc5)c(C)[nH]4)CC3)C2)cn1.
What is the InChIKey of 6-(6-methoxy-3-pyridinyl)-4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-7H-cyclopenta[d]pyrimidine?
The InChIKey is KEMLEIGDUHAQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O/c1-18-26(19-6-4-3-5-7-19)33-27(32-18)20-10-12-34(13-11-20)28-23-14-22(15-24(23)30-17-31-28)21-8-9-25(35-2)29-16-21/h3-9,14,16-17,20H,10-13,15H2,1-2H3,(H,32,33).
What are the key properties of 6-(6-methoxy-3-pyridinyl)-4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-7H-cyclopenta[d]pyrimidine?
6-(6-methoxy-3-pyridinyl)-4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-7H-cyclopenta[d]pyrimidine has a molecular weight of 464.57 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-methoxy-3-pyridinyl)-4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-7H-cyclopenta[d]pyrimidine is sourced from PubChem (CID 159111041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).