4-[4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile

C31H30N6O — CID 157468204

IUPAC4-[4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile
SMILESCOc1cc(-c2nc(C3CCN(c4ncnc5c4C=C(c4ccc(C#N)cc4)C5)CC3)[nH]c2C)ccc1C
InChIInChI=1S/C31H30N6O/c1-19-4-7-24(16-28(19)38-3)29-20(2)35-30(36-29)23-10-12-37(13-11-23)31-26-14-25(15-27(26)33-18-34-31)22-8-5-21(17-32)6-9-22/h4-9,14,16,18,23H,10-13,15H2,1-3H3,(H,35,36)
InChIKeyBUSKOXFIDXPWKN-UHFFFAOYSA-N
MW502.62 g/mol
LogP5.84
Rot. Bonds5

About 4-[4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile

4-[4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile (PubChem CID 157468204) has the molecular formula C31H30N6O and a molecular weight of 502.62 g/mol. Its IUPAC name is 4-[4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile
PubChem CID157468204
Molecular FormulaC31H30N6O
Molecular Weight502.62 g/mol
Exact Mass502.25
IUPAC Name4-[4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile
SMILESCOc1cc(-c2nc(C3CCN(c4ncnc5c4C=C(c4ccc(C#N)cc4)C5)CC3)[nH]c2C)ccc1C
InChIInChI=1S/C31H30N6O/c1-19-4-7-24(16-28(19)38-3)29-20(2)35-30(36-29)23-10-12-37(13-11-23)31-26-14-25(15-27(26)33-18-34-31)22-8-5-21(17-32)6-9-22/h4-9,14,16,18,23H,10-13,15H2,1-3H3,(H,35,36)
InChIKeyBUSKOXFIDXPWKN-UHFFFAOYSA-N
XLogP5.84
TPSA90.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile?
The IUPAC name of 4-[4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile (CID 157468204) is 4-[4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile.
What is the SMILES notation for 4-[4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile?
The canonical SMILES for 4-[4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile is COc1cc(-c2nc(C3CCN(c4ncnc5c4C=C(c4ccc(C#N)cc4)C5)CC3)[nH]c2C)ccc1C.
What is the InChIKey of 4-[4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile?
The InChIKey is BUSKOXFIDXPWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O/c1-19-4-7-24(16-28(19)38-3)29-20(2)35-30(36-29)23-10-12-37(13-11-23)31-26-14-25(15-27(26)33-18-34-31)22-8-5-21(17-32)6-9-22/h4-9,14,16,18,23H,10-13,15H2,1-3H3,(H,35,36).
What are the key properties of 4-[4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile?
4-[4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile has a molecular weight of 502.62 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 157468204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).