2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-(cyclopropylmethyl)pyrimidine-5-carboxamide

C30H43N7O2 — CID 163204330

IUPAC2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-(cyclopropylmethyl)pyrimidine-5-carboxamide
SMILESC[C@@H]1CN(c2ncc(C(=O)NCC3CC3)cn2)C[C@H](C)N1C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H43N7O2/c1-22-19-36(29-33-17-27(18-34-29)28(38)32-16-25-8-9-25)20-23(2)37(22)30(39)31-13-10-24-11-14-35(15-12-24)21-26-6-4-3-5-7-26/h3-7,17-18,22-25H,8-16,19-21H2,1-2H3,(H,31,39)(H,32,38)/t22-,23+
InChIKeyAPJZAQIEZGUNQP-ZRZAMGCNSA-N
MW533.72 g/mol
LogP3.53
Rot. Bonds9

About 2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-(cyclopropylmethyl)pyrimidine-5-carboxamide

2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-(cyclopropylmethyl)pyrimidine-5-carboxamide (PubChem CID 163204330) has the molecular formula C30H43N7O2 and a molecular weight of 533.72 g/mol. Its IUPAC name is 2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-(cyclopropylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-(cyclopropylmethyl)pyrimidine-5-carboxamide
PubChem CID163204330
Molecular FormulaC30H43N7O2
Molecular Weight533.72 g/mol
Exact Mass533.35
IUPAC Name2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-(cyclopropylmethyl)pyrimidine-5-carboxamide
SMILESC[C@@H]1CN(c2ncc(C(=O)NCC3CC3)cn2)C[C@H](C)N1C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H43N7O2/c1-22-19-36(29-33-17-27(18-34-29)28(38)32-16-25-8-9-25)20-23(2)37(22)30(39)31-13-10-24-11-14-35(15-12-24)21-26-6-4-3-5-7-26/h3-7,17-18,22-25H,8-16,19-21H2,1-2H3,(H,31,39)(H,32,38)/t22-,23+
InChIKeyAPJZAQIEZGUNQP-ZRZAMGCNSA-N
XLogP3.53
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.72
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

LY3410738
CID 135125140
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CID 16108892
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-(2-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}ethyl)pyrimidine-5-carboxamide
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2-cyano-4-(cyclohexylamino)-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 16108900
2-cyano-4-(cyclohexylamino)-N-{2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108902
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PF-4840154
CID 53380803
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CID 25071954
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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-(cyclopropylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-(cyclopropylmethyl)pyrimidine-5-carboxamide (CID 163204330) is 2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-(cyclopropylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-(cyclopropylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-(cyclopropylmethyl)pyrimidine-5-carboxamide is C[C@@H]1CN(c2ncc(C(=O)NCC3CC3)cn2)C[C@H](C)N1C(=O)NCCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-(cyclopropylmethyl)pyrimidine-5-carboxamide?
The InChIKey is APJZAQIEZGUNQP-ZRZAMGCNSA-N. The full InChI is InChI=1S/C30H43N7O2/c1-22-19-36(29-33-17-27(18-34-29)28(38)32-16-25-8-9-25)20-23(2)37(22)30(39)31-13-10-24-11-14-35(15-12-24)21-26-6-4-3-5-7-26/h3-7,17-18,22-25H,8-16,19-21H2,1-2H3,(H,31,39)(H,32,38)/t22-,23+.
What are the key properties of 2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-(cyclopropylmethyl)pyrimidine-5-carboxamide?
2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-(cyclopropylmethyl)pyrimidine-5-carboxamide has a molecular weight of 533.72 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3,5-dimethylpiperazin-1-yl]-N-(cyclopropylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 163204330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).