(2S,6R)-N-[2-[1-(1-bicyclo[1.1.1]pentanylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide

C25H37N7O — CID 162370384

IUPAC(2S,6R)-N-[2-[1-(1-bicyclo[1.1.1]pentanylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncc(C#N)cn2)C[C@H](C)N1C(=O)NCCC1CCN(CC23CC(C2)C3)CC1
InChIInChI=1S/C25H37N7O/c1-18-15-31(23-28-13-22(12-26)14-29-23)16-19(2)32(18)24(33)27-6-3-20-4-7-30(8-5-20)17-25-9-21(10-25)11-25/h13-14,18-21H,3-11,15-17H2,1-2H3,(H,27,33)/t18-,19+,21?,25?
InChIKeyLRBNXVJVMYXMEO-YUKKOFMLSA-N
MW451.62 g/mol
LogP2.86
Rot. Bonds6

About (2S,6R)-N-[2-[1-(1-bicyclo[1.1.1]pentanylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide

(2S,6R)-N-[2-[1-(1-bicyclo[1.1.1]pentanylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide (PubChem CID 162370384) has the molecular formula C25H37N7O and a molecular weight of 451.62 g/mol. Its IUPAC name is (2S,6R)-N-[2-[1-(1-bicyclo[1.1.1]pentanylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S,6R)-N-[2-[1-(1-bicyclo[1.1.1]pentanylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide
PubChem CID162370384
Molecular FormulaC25H37N7O
Molecular Weight451.62 g/mol
Exact Mass451.31
IUPAC Name(2S,6R)-N-[2-[1-(1-bicyclo[1.1.1]pentanylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncc(C#N)cn2)C[C@H](C)N1C(=O)NCCC1CCN(CC23CC(C2)C3)CC1
InChIInChI=1S/C25H37N7O/c1-18-15-31(23-28-13-22(12-26)14-29-23)16-19(2)32(18)24(33)27-6-3-20-4-7-30(8-5-20)17-25-9-21(10-25)11-25/h13-14,18-21H,3-11,15-17H2,1-2H3,(H,27,33)/t18-,19+,21?,25?
InChIKeyLRBNXVJVMYXMEO-YUKKOFMLSA-N
XLogP2.86
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,6R)-N-[2-[1-(1-bicyclo[1.1.1]pentanylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-N-[2-[1-(1-bicyclo[1.1.1]pentanylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide?
The IUPAC name of (2S,6R)-N-[2-[1-(1-bicyclo[1.1.1]pentanylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide (CID 162370384) is (2S,6R)-N-[2-[1-(1-bicyclo[1.1.1]pentanylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for (2S,6R)-N-[2-[1-(1-bicyclo[1.1.1]pentanylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide?
The canonical SMILES for (2S,6R)-N-[2-[1-(1-bicyclo[1.1.1]pentanylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide is C[C@@H]1CN(c2ncc(C#N)cn2)C[C@H](C)N1C(=O)NCCC1CCN(CC23CC(C2)C3)CC1.
What is the InChIKey of (2S,6R)-N-[2-[1-(1-bicyclo[1.1.1]pentanylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide?
The InChIKey is LRBNXVJVMYXMEO-YUKKOFMLSA-N. The full InChI is InChI=1S/C25H37N7O/c1-18-15-31(23-28-13-22(12-26)14-29-23)16-19(2)32(18)24(33)27-6-3-20-4-7-30(8-5-20)17-25-9-21(10-25)11-25/h13-14,18-21H,3-11,15-17H2,1-2H3,(H,27,33)/t18-,19+,21?,25?.
What are the key properties of (2S,6R)-N-[2-[1-(1-bicyclo[1.1.1]pentanylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide?
(2S,6R)-N-[2-[1-(1-bicyclo[1.1.1]pentanylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide has a molecular weight of 451.62 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)-N-[2-[1-(1-bicyclo[1.1.1]pentanylmethyl)piperidin-4-yl]ethyl]-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 162370384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).