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

C24H37N7O — CID 162370378

IUPAC(2S,6R)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-(cyclobutylmethyl)piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncc(C#N)cn2)C[C@H](C)N1C(=O)NCCC1CCN(CC2CCC2)CC1
InChIInChI=1S/C24H37N7O/c1-18-15-30(23-27-13-22(12-25)14-28-23)16-19(2)31(18)24(32)26-9-6-20-7-10-29(11-8-20)17-21-4-3-5-21/h13-14,18-21H,3-11,15-17H2,1-2H3,(H,26,32)/t18-,19+
InChIKeyWKGBNJIRMGLWTH-KDURUIRLSA-N
MW439.61 g/mol
LogP2.86
Rot. Bonds6

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

(2S,6R)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-(cyclobutylmethyl)piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide (PubChem CID 162370378) has the molecular formula C24H37N7O and a molecular weight of 439.61 g/mol. Its IUPAC name is (2S,6R)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-(cyclobutylmethyl)piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S,6R)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-(cyclobutylmethyl)piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide
PubChem CID162370378
Molecular FormulaC24H37N7O
Molecular Weight439.61 g/mol
Exact Mass439.31
IUPAC Name(2S,6R)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-(cyclobutylmethyl)piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncc(C#N)cn2)C[C@H](C)N1C(=O)NCCC1CCN(CC2CCC2)CC1
InChIInChI=1S/C24H37N7O/c1-18-15-30(23-27-13-22(12-25)14-28-23)16-19(2)31(18)24(32)26-9-6-20-7-10-29(11-8-20)17-21-4-3-5-21/h13-14,18-21H,3-11,15-17H2,1-2H3,(H,26,32)/t18-,19+
InChIKeyWKGBNJIRMGLWTH-KDURUIRLSA-N
XLogP2.86
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.61
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-(cyclobutylmethyl)piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide?
The IUPAC name of (2S,6R)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-(cyclobutylmethyl)piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide (CID 162370378) is (2S,6R)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-(cyclobutylmethyl)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-(cyclobutylmethyl)piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide?
The canonical SMILES for (2S,6R)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-(cyclobutylmethyl)piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide is C[C@@H]1CN(c2ncc(C#N)cn2)C[C@H](C)N1C(=O)NCCC1CCN(CC2CCC2)CC1.
What is the InChIKey of (2S,6R)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-(cyclobutylmethyl)piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide?
The InChIKey is WKGBNJIRMGLWTH-KDURUIRLSA-N. The full InChI is InChI=1S/C24H37N7O/c1-18-15-30(23-27-13-22(12-25)14-28-23)16-19(2)31(18)24(32)26-9-6-20-7-10-29(11-8-20)17-21-4-3-5-21/h13-14,18-21H,3-11,15-17H2,1-2H3,(H,26,32)/t18-,19+.
What are the key properties of (2S,6R)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-(cyclobutylmethyl)piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide?
(2S,6R)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-(cyclobutylmethyl)piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide has a molecular weight of 439.61 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-(cyclobutylmethyl)piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 162370378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).