(2R,6S)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide

C24H33N9O — CID 162370282

IUPAC(2R,6S)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncc(C#N)cn2)C[C@H](C)N1C(=O)NCCC1CCN(Cc2ncccn2)CC1
InChIInChI=1S/C24H33N9O/c1-18-15-32(23-29-13-21(12-25)14-30-23)16-19(2)33(18)24(34)28-9-4-20-5-10-31(11-6-20)17-22-26-7-3-8-27-22/h3,7-8,13-14,18-20H,4-6,9-11,15-17H2,1-2H3,(H,28,34)/t18-,19+
InChIKeyFJBNJDSBAPAWOD-KDURUIRLSA-N
MW463.59 g/mol
LogP2.05
Rot. Bonds6

About (2R,6S)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide

(2R,6S)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide (PubChem CID 162370282) has the molecular formula C24H33N9O and a molecular weight of 463.59 g/mol. Its IUPAC name is (2R,6S)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R,6S)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide
PubChem CID162370282
Molecular FormulaC24H33N9O
Molecular Weight463.59 g/mol
Exact Mass463.28
IUPAC Name(2R,6S)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncc(C#N)cn2)C[C@H](C)N1C(=O)NCCC1CCN(Cc2ncccn2)CC1
InChIInChI=1S/C24H33N9O/c1-18-15-32(23-29-13-21(12-25)14-30-23)16-19(2)33(18)24(34)28-9-4-20-5-10-31(11-6-20)17-22-26-7-3-8-27-22/h3,7-8,13-14,18-20H,4-6,9-11,15-17H2,1-2H3,(H,28,34)/t18-,19+
InChIKeyFJBNJDSBAPAWOD-KDURUIRLSA-N
XLogP2.05
TPSA114.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,6S)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(2-trimethylsilylethyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide
CID 162370380
(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,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 163204331
(2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride
CID 166071509
4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride
CID 175337215
(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
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
2-[(3R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3-methylpiperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide
CID 160537419
(2S,6R)-N-[2-[1-[(4-hydroxy-3-methylphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide
CID 162370273

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide?
The IUPAC name of (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) is (2R,6S)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for (2R,6S)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide?
The canonical SMILES for (2R,6S)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide is C[C@@H]1CN(c2ncc(C#N)cn2)C[C@H](C)N1C(=O)NCCC1CCN(Cc2ncccn2)CC1.
What is the InChIKey of (2R,6S)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide?
The InChIKey is FJBNJDSBAPAWOD-KDURUIRLSA-N. The full InChI is InChI=1S/C24H33N9O/c1-18-15-32(23-29-13-21(12-25)14-30-23)16-19(2)33(18)24(34)28-9-4-20-5-10-31(11-6-20)17-22-26-7-3-8-27-22/h3,7-8,13-14,18-20H,4-6,9-11,15-17H2,1-2H3,(H,28,34)/t18-,19+.
What are the key properties of (2R,6S)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide?
(2R,6S)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide has a molecular weight of 463.59 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 162370282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).