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

C25H39N7O2 — CID 162370381

IUPAC(2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(oxan-2-ylmethyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncc(C#N)cn2)C[C@H](C)N1C(=O)NCCC1CCN(CC2CCCCO2)CC1
InChIInChI=1S/C25H39N7O2/c1-19-16-31(24-28-14-22(13-26)15-29-24)17-20(2)32(19)25(33)27-9-6-21-7-10-30(11-8-21)18-23-5-3-4-12-34-23/h14-15,19-21,23H,3-12,16-18H2,1-2H3,(H,27,33)/t19-,20+,23?
InChIKeyIKJLWCKQNKGCDQ-DETIRCLXSA-N
MW469.63 g/mol
LogP2.63
Rot. Bonds6

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

(2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(oxan-2-ylmethyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide (PubChem CID 162370381) has the molecular formula C25H39N7O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is (2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(oxan-2-ylmethyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(oxan-2-ylmethyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide
PubChem CID162370381
Molecular FormulaC25H39N7O2
Molecular Weight469.63 g/mol
Exact Mass469.32
IUPAC Name(2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(oxan-2-ylmethyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncc(C#N)cn2)C[C@H](C)N1C(=O)NCCC1CCN(CC2CCCCO2)CC1
InChIInChI=1S/C25H39N7O2/c1-19-16-31(24-28-14-22(13-26)15-29-24)17-20(2)32(19)25(33)27-9-6-21-7-10-30(11-8-21)18-23-5-3-4-12-34-23/h14-15,19-21,23H,3-12,16-18H2,1-2H3,(H,27,33)/t19-,20+,23?
InChIKeyIKJLWCKQNKGCDQ-DETIRCLXSA-N
XLogP2.63
TPSA97.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(oxan-2-ylmethyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide?
The IUPAC name of (2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(oxan-2-ylmethyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide (CID 162370381) is (2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(oxan-2-ylmethyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for (2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(oxan-2-ylmethyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide?
The canonical SMILES for (2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(oxan-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(CC2CCCCO2)CC1.
What is the InChIKey of (2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(oxan-2-ylmethyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide?
The InChIKey is IKJLWCKQNKGCDQ-DETIRCLXSA-N. The full InChI is InChI=1S/C25H39N7O2/c1-19-16-31(24-28-14-22(13-26)15-29-24)17-20(2)32(19)25(33)27-9-6-21-7-10-30(11-8-21)18-23-5-3-4-12-34-23/h14-15,19-21,23H,3-12,16-18H2,1-2H3,(H,27,33)/t19-,20+,23?.
What are the key properties of (2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(oxan-2-ylmethyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide?
(2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(oxan-2-ylmethyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide has a molecular weight of 469.63 g/mol, XLogP of 2.63, 6 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)-2,6-dimethyl-N-[2-[1-(oxan-2-ylmethyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 162370381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).