(7S)-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-[(2-pyrimidin-2-ylacetyl)amino]heptanamide

C27H32N8O2 — CID 90149306

IUPAC(7S)-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-[(2-pyrimidin-2-ylacetyl)amino]heptanamide
SMILESCNC(=O)CCCCC[C@H](NC(=O)Cc1ncccn1)c1ncc(-c2ccc(-c3ccn(C)n3)cc2)[nH]1
InChIInChI=1S/C27H32N8O2/c1-28-25(36)8-5-3-4-7-22(32-26(37)17-24-29-14-6-15-30-24)27-31-18-23(33-27)20-11-9-19(10-12-20)21-13-16-35(2)34-21/h6,9-16,18,22H,3-5,7-8,17H2,1-2H3,(H,28,36)(H,31,33)(H,32,37)/t22-/m0/s1
InChIKeyVTRFBCLTRDPKPD-QFIPXVFZSA-N
MW500.61 g/mol
LogP3.36
Rot. Bonds12

About (7S)-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-[(2-pyrimidin-2-ylacetyl)amino]heptanamide

(7S)-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-[(2-pyrimidin-2-ylacetyl)amino]heptanamide (PubChem CID 90149306) has the molecular formula C27H32N8O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is (7S)-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-[(2-pyrimidin-2-ylacetyl)amino]heptanamide.

Molecular Properties

Compound Name(7S)-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-[(2-pyrimidin-2-ylacetyl)amino]heptanamide
PubChem CID90149306
Molecular FormulaC27H32N8O2
Molecular Weight500.61 g/mol
Exact Mass500.26
IUPAC Name(7S)-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-[(2-pyrimidin-2-ylacetyl)amino]heptanamide
SMILESCNC(=O)CCCCC[C@H](NC(=O)Cc1ncccn1)c1ncc(-c2ccc(-c3ccn(C)n3)cc2)[nH]1
InChIInChI=1S/C27H32N8O2/c1-28-25(36)8-5-3-4-7-22(32-26(37)17-24-29-14-6-15-30-24)27-31-18-23(33-27)20-11-9-19(10-12-20)21-13-16-35(2)34-21/h6,9-16,18,22H,3-5,7-8,17H2,1-2H3,(H,28,36)(H,31,33)(H,32,37)/t22-/m0/s1
InChIKeyVTRFBCLTRDPKPD-QFIPXVFZSA-N
XLogP3.36
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.61
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[[2-(1,2-dihydrotriazol-3-yl)acetyl]amino]-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]heptanamide
CID 144617569
N-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
CID 74221664
5-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1-phenylpyrazole-3-carboxamide
CID 90149122
N-[7-(methylamino)-7-oxo-1-[5-(4-pyridin-4-ylphenyl)-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
CID 118453227
N-methyl-7-(3-piperidin-1-ylpropanoylamino)-7-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]heptanamide
CID 118453179
1-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]pyrrolidine-3-carboxamide
CID 118453130
7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide
CID 118453129
2-methyl-N-[(1S)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxononyl]oxolane-2-carboxamide
CID 158712798
N-[7-(methylamino)-7-oxo-1-(5-quinolin-6-yl-1H-imidazol-2-yl)heptyl]-1,3-thiazole-5-carboxamide
CID 118453292
N-[7-(methylamino)-1-[5-[4-(5-methyl-1H-pyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide
CID 118453204
N-[7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-4-(tetrazol-1-yl)benzamide
CID 118453184
N-[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,2-thiazole-4-carboxamide
CID 118453118

Frequently Asked Questions

What is the IUPAC name of (7S)-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-[(2-pyrimidin-2-ylacetyl)amino]heptanamide?
The IUPAC name of (7S)-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-[(2-pyrimidin-2-ylacetyl)amino]heptanamide (CID 90149306) is (7S)-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-[(2-pyrimidin-2-ylacetyl)amino]heptanamide.
What is the SMILES notation for (7S)-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-[(2-pyrimidin-2-ylacetyl)amino]heptanamide?
The canonical SMILES for (7S)-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-[(2-pyrimidin-2-ylacetyl)amino]heptanamide is CNC(=O)CCCCC[C@H](NC(=O)Cc1ncccn1)c1ncc(-c2ccc(-c3ccn(C)n3)cc2)[nH]1.
What is the InChIKey of (7S)-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-[(2-pyrimidin-2-ylacetyl)amino]heptanamide?
The InChIKey is VTRFBCLTRDPKPD-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H32N8O2/c1-28-25(36)8-5-3-4-7-22(32-26(37)17-24-29-14-6-15-30-24)27-31-18-23(33-27)20-11-9-19(10-12-20)21-13-16-35(2)34-21/h6,9-16,18,22H,3-5,7-8,17H2,1-2H3,(H,28,36)(H,31,33)(H,32,37)/t22-/m0/s1.
What are the key properties of (7S)-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-[(2-pyrimidin-2-ylacetyl)amino]heptanamide?
(7S)-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-[(2-pyrimidin-2-ylacetyl)amino]heptanamide has a molecular weight of 500.61 g/mol, XLogP of 3.36, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-[(2-pyrimidin-2-ylacetyl)amino]heptanamide is sourced from PubChem (CID 90149306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).