(2R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxamide

C30H43N7O2 — CID 163204331

IUPAC(2R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncc(C(=O)N3CCCC3)cn2)C[C@H](C)N1C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H43N7O2/c1-23-20-36(29-32-18-27(19-33-29)28(38)35-14-6-7-15-35)21-24(2)37(23)30(39)31-13-10-25-11-16-34(17-12-25)22-26-8-4-3-5-9-26/h3-5,8-9,18-19,23-25H,6-7,10-17,20-22H2,1-2H3,(H,31,39)/t23-,24+
InChIKeyWVEMVGFLZUZSSZ-PSWAGMNNSA-N
MW533.72 g/mol
LogP3.62
Rot. Bonds7

About (2R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxamide

(2R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxamide (PubChem CID 163204331) has the molecular formula C30H43N7O2 and a molecular weight of 533.72 g/mol. Its IUPAC name is (2R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxamide
PubChem CID163204331
Molecular FormulaC30H43N7O2
Molecular Weight533.72 g/mol
Exact Mass533.35
IUPAC Name(2R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncc(C(=O)N3CCCC3)cn2)C[C@H](C)N1C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H43N7O2/c1-23-20-36(29-32-18-27(19-33-29)28(38)35-14-6-7-15-35)21-24(2)37(23)30(39)31-13-10-25-11-16-34(17-12-25)22-26-8-4-3-5-9-26/h3-5,8-9,18-19,23-25H,6-7,10-17,20-22H2,1-2H3,(H,31,39)/t23-,24+
InChIKeyWVEMVGFLZUZSSZ-PSWAGMNNSA-N
XLogP3.62
TPSA84.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.72
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(3R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3-methylpiperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide
CID 160537419
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-methoxypyrazin-2-yl)-2,6-dimethylpiperazine-1-carboxamide
CID 140942757
(2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-methoxypyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxamide
CID 129105247
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-methoxypyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxamide
CID 140942729
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[5-(difluoromethoxy)pyrazin-2-yl]-2,6-dimethylpiperazine-1-carboxamide
CID 140942728
(2S,6R)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide
CID 162370290
(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methylpiperazine-1-carboxamide
CID 129105269
(2R,6S)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide
CID 162370282
(2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[6-(trifluoromethoxy)pyridazin-3-yl]piperazine-1-carboxamide
CID 129105456
(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-bromo-4-chloropyrimidin-2-yl)-2-methylpiperazine-1-carboxamide
CID 162370233
(2S)-4-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methylpiperazine-1-carboxamide
CID 162370387
(2S,6R)-N-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide
CID 162370276

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxamide?
The IUPAC name of (2R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxamide (CID 163204331) is (2R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for (2R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxamide?
The canonical SMILES for (2R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxamide is C[C@@H]1CN(c2ncc(C(=O)N3CCCC3)cn2)C[C@H](C)N1C(=O)NCCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxamide?
The InChIKey is WVEMVGFLZUZSSZ-PSWAGMNNSA-N. The full InChI is InChI=1S/C30H43N7O2/c1-23-20-36(29-32-18-27(19-33-29)28(38)35-14-6-7-15-35)21-24(2)37(23)30(39)31-13-10-25-11-16-34(17-12-25)22-26-8-4-3-5-9-26/h3-5,8-9,18-19,23-25H,6-7,10-17,20-22H2,1-2H3,(H,31,39)/t23-,24+.
What are the key properties of (2R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxamide?
(2R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxamide has a molecular weight of 533.72 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 163204331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).