(3R)-N-(1-benzylpiperidin-4-yl)-4-(5-cyanopyrimidin-2-yl)-3-methylpiperazine-1-carboxamide

C23H29N7O — CID 166704402

IUPAC(3R)-N-(1-benzylpiperidin-4-yl)-4-(5-cyanopyrimidin-2-yl)-3-methylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(C(=O)NC2CCN(Cc3ccccc3)CC2)CCN1c1ncc(C#N)cn1
InChIInChI=1S/C23H29N7O/c1-18-16-29(11-12-30(18)22-25-14-20(13-24)15-26-22)23(31)27-21-7-9-28(10-8-21)17-19-5-3-2-4-6-19/h2-6,14-15,18,21H,7-12,16-17H2,1H3,(H,27,31)/t18-/m1/s1
InChIKeyGPJCNXRWOXDTJF-GOSISDBHSA-N
MW419.53 g/mol
LogP2.23
Rot. Bonds4

About (3R)-N-(1-benzylpiperidin-4-yl)-4-(5-cyanopyrimidin-2-yl)-3-methylpiperazine-1-carboxamide

(3R)-N-(1-benzylpiperidin-4-yl)-4-(5-cyanopyrimidin-2-yl)-3-methylpiperazine-1-carboxamide (PubChem CID 166704402) has the molecular formula C23H29N7O and a molecular weight of 419.53 g/mol. Its IUPAC name is (3R)-N-(1-benzylpiperidin-4-yl)-4-(5-cyanopyrimidin-2-yl)-3-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-(1-benzylpiperidin-4-yl)-4-(5-cyanopyrimidin-2-yl)-3-methylpiperazine-1-carboxamide
PubChem CID166704402
Molecular FormulaC23H29N7O
Molecular Weight419.53 g/mol
Exact Mass419.24
IUPAC Name(3R)-N-(1-benzylpiperidin-4-yl)-4-(5-cyanopyrimidin-2-yl)-3-methylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(C(=O)NC2CCN(Cc3ccccc3)CC2)CCN1c1ncc(C#N)cn1
InChIInChI=1S/C23H29N7O/c1-18-16-29(11-12-30(18)22-25-14-20(13-24)15-26-22)23(31)27-21-7-9-28(10-8-21)17-19-5-3-2-4-6-19/h2-6,14-15,18,21H,7-12,16-17H2,1H3,(H,27,31)/t18-/m1/s1
InChIKeyGPJCNXRWOXDTJF-GOSISDBHSA-N
XLogP2.23
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxamide
CID 166704561
(1-benzylpiperidin-4-yl) (2R,5S)-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 166704506
(2R)-4-(5-cyanopyrimidin-2-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 166704456
N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-4-(5-cyclopropylsulfanylpyrimidin-2-yl)-3-methylpiperazine-1-carboxamide;ethane
CID 167450352
(3R,5S)-N-(1-benzylpiperidin-4-yl)-3,5-dimethylpiperidine-1-carboxamide
CID 94493957
6-[(1-benzylpyrrolidin-3-yl)amino]pyridine-3-carbonitrile
CID 18133059
N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxamide
CID 122569694
5-(4-benzylpiperazin-1-yl)-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
CID 66710221
N-(1-benzylpiperidin-4-yl)-2-cyanoacetamide
CID 22689014
ethyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate
CID 55457022
5-(4-benzylbenzoyl)-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
CID 122486199
3-[(1-benzylpiperidin-4-yl)amino]-4-fluorobenzonitrile
CID 21015031

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1-benzylpiperidin-4-yl)-4-(5-cyanopyrimidin-2-yl)-3-methylpiperazine-1-carboxamide?
The IUPAC name of (3R)-N-(1-benzylpiperidin-4-yl)-4-(5-cyanopyrimidin-2-yl)-3-methylpiperazine-1-carboxamide (CID 166704402) is (3R)-N-(1-benzylpiperidin-4-yl)-4-(5-cyanopyrimidin-2-yl)-3-methylpiperazine-1-carboxamide.
What is the SMILES notation for (3R)-N-(1-benzylpiperidin-4-yl)-4-(5-cyanopyrimidin-2-yl)-3-methylpiperazine-1-carboxamide?
The canonical SMILES for (3R)-N-(1-benzylpiperidin-4-yl)-4-(5-cyanopyrimidin-2-yl)-3-methylpiperazine-1-carboxamide is C[C@@H]1CN(C(=O)NC2CCN(Cc3ccccc3)CC2)CCN1c1ncc(C#N)cn1.
What is the InChIKey of (3R)-N-(1-benzylpiperidin-4-yl)-4-(5-cyanopyrimidin-2-yl)-3-methylpiperazine-1-carboxamide?
The InChIKey is GPJCNXRWOXDTJF-GOSISDBHSA-N. The full InChI is InChI=1S/C23H29N7O/c1-18-16-29(11-12-30(18)22-25-14-20(13-24)15-26-22)23(31)27-21-7-9-28(10-8-21)17-19-5-3-2-4-6-19/h2-6,14-15,18,21H,7-12,16-17H2,1H3,(H,27,31)/t18-/m1/s1.
What are the key properties of (3R)-N-(1-benzylpiperidin-4-yl)-4-(5-cyanopyrimidin-2-yl)-3-methylpiperazine-1-carboxamide?
(3R)-N-(1-benzylpiperidin-4-yl)-4-(5-cyanopyrimidin-2-yl)-3-methylpiperazine-1-carboxamide has a molecular weight of 419.53 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(1-benzylpiperidin-4-yl)-4-(5-cyanopyrimidin-2-yl)-3-methylpiperazine-1-carboxamide is sourced from PubChem (CID 166704402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).