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

C30H28N6O — CID 159794772

IUPAC4-[4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile
SMILESCOc1cccc(-c2nc(C3CCN(c4ncnc5c4C=C(c4ccc(C#N)cc4)C5)CC3)[nH]c2C)c1
InChIInChI=1S/C30H28N6O/c1-19-28(23-4-3-5-25(14-23)37-2)35-29(34-19)22-10-12-36(13-11-22)30-26-15-24(16-27(26)32-18-33-30)21-8-6-20(17-31)7-9-21/h3-9,14-15,18,22H,10-13,16H2,1-2H3,(H,34,35)
InChIKeyNJAIDYIHYYZQDG-UHFFFAOYSA-N
MW488.60 g/mol
LogP5.54
Rot. Bonds5

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

4-[4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile (PubChem CID 159794772) has the molecular formula C30H28N6O and a molecular weight of 488.60 g/mol. Its IUPAC name is 4-[4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile
PubChem CID159794772
Molecular FormulaC30H28N6O
Molecular Weight488.60 g/mol
Exact Mass488.23
IUPAC Name4-[4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile
SMILESCOc1cccc(-c2nc(C3CCN(c4ncnc5c4C=C(c4ccc(C#N)cc4)C5)CC3)[nH]c2C)c1
InChIInChI=1S/C30H28N6O/c1-19-28(23-4-3-5-25(14-23)37-2)35-29(34-19)22-10-12-36(13-11-22)30-26-15-24(16-27(26)32-18-33-30)21-8-6-20(17-31)7-9-21/h3-9,14-15,18,22H,10-13,16H2,1-2H3,(H,34,35)
InChIKeyNJAIDYIHYYZQDG-UHFFFAOYSA-N
XLogP5.54
TPSA90.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 55.54
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-methoxyphenyl)-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-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile (CID 159794772) is 4-[4-[4-[4-(3-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile is COc1cccc(-c2nc(C3CCN(c4ncnc5c4C=C(c4ccc(C#N)cc4)C5)CC3)[nH]c2C)c1.
What is the InChIKey of 4-[4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile?
The InChIKey is NJAIDYIHYYZQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O/c1-19-28(23-4-3-5-25(14-23)37-2)35-29(34-19)22-10-12-36(13-11-22)30-26-15-24(16-27(26)32-18-33-30)21-8-6-20(17-31)7-9-21/h3-9,14-15,18,22H,10-13,16H2,1-2H3,(H,34,35).
What are the key properties of 4-[4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile?
4-[4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile has a molecular weight of 488.60 g/mol, XLogP of 5.54, 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-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 159794772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).