3-(2-cyanopropan-2-yl)-N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]benzamide

C32H29N5O2 — CID 168930509

IUPAC3-(2-cyanopropan-2-yl)-N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1-c1cccc(-c2cc(NC(=O)C3CC3)ncn2)c1
InChIInChI=1S/C32H29N5O2/c1-20-10-13-26(36-31(39)24-8-5-9-25(15-24)32(2,3)18-33)16-27(20)22-6-4-7-23(14-22)28-17-29(35-19-34-28)37-30(38)21-11-12-21/h4-10,13-17,19,21H,11-12H2,1-3H3,(H,36,39)(H,34,35,37,38)
InChIKeyKABJSBXMSBSFQN-UHFFFAOYSA-N
MW515.62 g/mol
LogP6.52
Rot. Bonds7

About 3-(2-cyanopropan-2-yl)-N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]benzamide

3-(2-cyanopropan-2-yl)-N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]benzamide (PubChem CID 168930509) has the molecular formula C32H29N5O2 and a molecular weight of 515.62 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]benzamide.

Molecular Properties

Compound Name3-(2-cyanopropan-2-yl)-N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]benzamide
PubChem CID168930509
Molecular FormulaC32H29N5O2
Molecular Weight515.62 g/mol
Exact Mass515.23
IUPAC Name3-(2-cyanopropan-2-yl)-N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1-c1cccc(-c2cc(NC(=O)C3CC3)ncn2)c1
InChIInChI=1S/C32H29N5O2/c1-20-10-13-26(36-31(39)24-8-5-9-25(15-24)32(2,3)18-33)16-27(20)22-6-4-7-23(14-22)28-17-29(35-19-34-28)37-30(38)21-11-12-21/h4-10,13-17,19,21H,11-12H2,1-3H3,(H,36,39)(H,34,35,37,38)
InChIKeyKABJSBXMSBSFQN-UHFFFAOYSA-N
XLogP6.52
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 168930177
N-[3-[5-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]-3-pyridinyl]-4-methylphenyl]-5-(2-fluoropropan-2-yl)pyridine-3-carboxamide
CID 176572429
2-(2-cyanopropan-2-yl)-N-[3-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide
CID 168930124
4-[6-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazin-2-yl]-N-cyclopropylpyridine-2-carboxamide
CID 168930218
2-(2-cyanopropan-2-yl)-N-[3-[2-[2-(2,2-dimethylpropanoylamino)-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
CID 168930406
N-[3-[5-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]-3-pyridinyl]-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide
CID 168930595
methyl N-[6-[5-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]pyrimidin-4-yl]carbamate
CID 168929287
N-[3-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 176572432
2-(2-cyanopropan-2-yl)-N-[3-[2-[2-[(2-methoxy-2-methylpropanoyl)amino]-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
CID 168930730
N-[3-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]pyrimidin-4-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide
CID 168930367
3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]benzamide
CID 57387077
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(6-fluoro-3-pyridinyl)-2-methylbenzamide
CID 68847839

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)-N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]benzamide?
The IUPAC name of 3-(2-cyanopropan-2-yl)-N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]benzamide (CID 168930509) is 3-(2-cyanopropan-2-yl)-N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]benzamide.
What is the SMILES notation for 3-(2-cyanopropan-2-yl)-N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]benzamide?
The canonical SMILES for 3-(2-cyanopropan-2-yl)-N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]benzamide is Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1-c1cccc(-c2cc(NC(=O)C3CC3)ncn2)c1.
What is the InChIKey of 3-(2-cyanopropan-2-yl)-N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]benzamide?
The InChIKey is KABJSBXMSBSFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O2/c1-20-10-13-26(36-31(39)24-8-5-9-25(15-24)32(2,3)18-33)16-27(20)22-6-4-7-23(14-22)28-17-29(35-19-34-28)37-30(38)21-11-12-21/h4-10,13-17,19,21H,11-12H2,1-3H3,(H,36,39)(H,34,35,37,38).
What are the key properties of 3-(2-cyanopropan-2-yl)-N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]benzamide?
3-(2-cyanopropan-2-yl)-N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]benzamide has a molecular weight of 515.62 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanopropan-2-yl)-N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]benzamide is sourced from PubChem (CID 168930509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).