(2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(3-methylbutyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide

C24H39N7O — CID 162146805

IUPAC(2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(3-methylbutyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide
SMILESCC(C)CCN1CCC(CCNC(=O)N2[C@H](C)CN(c3ncc(C#N)cn3)C[C@@H]2C)CC1
InChIInChI=1S/C24H39N7O/c1-18(2)6-10-29-11-7-21(8-12-29)5-9-26-24(32)31-19(3)16-30(17-20(31)4)23-27-14-22(13-25)15-28-23/h14-15,18-21H,5-12,16-17H2,1-4H3,(H,26,32)/t19-,20+
InChIKeyZKQUYTJXJJKPEB-BGYRXZFFSA-N
MW441.62 g/mol
LogP3.11
Rot. Bonds7

About (2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(3-methylbutyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide

(2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(3-methylbutyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide (PubChem CID 162146805) has the molecular formula C24H39N7O and a molecular weight of 441.62 g/mol. Its IUPAC name is (2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(3-methylbutyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(3-methylbutyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide
PubChem CID162146805
Molecular FormulaC24H39N7O
Molecular Weight441.62 g/mol
Exact Mass441.32
IUPAC Name(2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(3-methylbutyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide
SMILESCC(C)CCN1CCC(CCNC(=O)N2[C@H](C)CN(c3ncc(C#N)cn3)C[C@@H]2C)CC1
InChIInChI=1S/C24H39N7O/c1-18(2)6-10-29-11-7-21(8-12-29)5-9-26-24(32)31-19(3)16-30(17-20(31)4)23-27-14-22(13-25)15-28-23/h14-15,18-21H,5-12,16-17H2,1-4H3,(H,26,32)/t19-,20+
InChIKeyZKQUYTJXJJKPEB-BGYRXZFFSA-N
XLogP3.11
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 53.11
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)-2,6-dimethyl-N-[2-[1-(3-methylbutyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide?
The IUPAC name of (2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(3-methylbutyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide (CID 162146805) is (2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(3-methylbutyl)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-(3-methylbutyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide?
The canonical SMILES for (2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(3-methylbutyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide is CC(C)CCN1CCC(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)-2,6-dimethyl-N-[2-[1-(3-methylbutyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide?
The InChIKey is ZKQUYTJXJJKPEB-BGYRXZFFSA-N. The full InChI is InChI=1S/C24H39N7O/c1-18(2)6-10-29-11-7-21(8-12-29)5-9-26-24(32)31-19(3)16-30(17-20(31)4)23-27-14-22(13-25)15-28-23/h14-15,18-21H,5-12,16-17H2,1-4H3,(H,26,32)/t19-,20+.
What are the key properties of (2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(3-methylbutyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide?
(2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(3-methylbutyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide has a molecular weight of 441.62 g/mol, XLogP of 3.11, 7 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)-2,6-dimethyl-N-[2-[1-(3-methylbutyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 162146805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).