(2S,6R)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide

C27H37N7O2 — CID 162370290

IUPAC(2S,6R)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide
SMILESCOc1ccccc1CN1CCC(CCNC(=O)N2[C@H](C)CN(c3ncc(C#N)cn3)C[C@@H]2C)CC1
InChIInChI=1S/C27H37N7O2/c1-20-17-33(26-30-15-23(14-28)16-31-26)18-21(2)34(20)27(35)29-11-8-22-9-12-32(13-10-22)19-24-6-4-5-7-25(24)36-3/h4-7,15-16,20-22H,8-13,17-19H2,1-3H3,(H,29,35)/t20-,21+
InChIKeyFZSVDUZQMRQWAX-OYRHEFFESA-N
MW491.64 g/mol
LogP3.27
Rot. Bonds7

About (2S,6R)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide

(2S,6R)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide (PubChem CID 162370290) has the molecular formula C27H37N7O2 and a molecular weight of 491.64 g/mol. Its IUPAC name is (2S,6R)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S,6R)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide
PubChem CID162370290
Molecular FormulaC27H37N7O2
Molecular Weight491.64 g/mol
Exact Mass491.30
IUPAC Name(2S,6R)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide
SMILESCOc1ccccc1CN1CCC(CCNC(=O)N2[C@H](C)CN(c3ncc(C#N)cn3)C[C@@H]2C)CC1
InChIInChI=1S/C27H37N7O2/c1-20-17-33(26-30-15-23(14-28)16-31-26)18-21(2)34(20)27(35)29-11-8-22-9-12-32(13-10-22)19-24-6-4-5-7-25(24)36-3/h4-7,15-16,20-22H,8-13,17-19H2,1-3H3,(H,29,35)/t20-,21+
InChIKeyFZSVDUZQMRQWAX-OYRHEFFESA-N
XLogP3.27
TPSA97.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-methoxypyrazin-2-yl)-2,6-dimethylpiperazine-1-carboxamide
CID 140942757
(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-(6-methoxypyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxamide
CID 140942729
(2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[6-(trifluoromethoxy)pyridazin-3-yl]piperazine-1-carboxamide
CID 129105456
4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride
CID 175337215
(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-bromo-4-chloropyrimidin-2-yl)-2-methylpiperazine-1-carboxamide
CID 162370233
(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
(3R)-N-(1-benzylpiperidin-4-yl)-4-(5-cyanopyrimidin-2-yl)-3-methylpiperazine-1-carboxamide
CID 166704402
(1-benzylpiperidin-4-yl) (2R,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 166704572
2-methoxy-3-[[4-[2-(2-methoxyphenyl)ethyl]piperidin-1-yl]methyl]pyridine
CID 22678532
4-chloro-1-[(2-methoxyphenyl)methyl]piperidine
CID 63389508

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide?
The IUPAC name of (2S,6R)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide (CID 162370290) is (2S,6R)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for (2S,6R)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide?
The canonical SMILES for (2S,6R)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide is COc1ccccc1CN1CCC(CCNC(=O)N2[C@H](C)CN(c3ncc(C#N)cn3)C[C@@H]2C)CC1.
What is the InChIKey of (2S,6R)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide?
The InChIKey is FZSVDUZQMRQWAX-OYRHEFFESA-N. The full InChI is InChI=1S/C27H37N7O2/c1-20-17-33(26-30-15-23(14-28)16-31-26)18-21(2)34(20)27(35)29-11-8-22-9-12-32(13-10-22)19-24-6-4-5-7-25(24)36-3/h4-7,15-16,20-22H,8-13,17-19H2,1-3H3,(H,29,35)/t20-,21+.
What are the key properties of (2S,6R)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide?
(2S,6R)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide has a molecular weight of 491.64 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 162370290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).