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

C24H37N7O2 — CID 162370382

IUPAC(2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]ethyl]piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncc(C#N)cn2)C[C@H](C)N1C(=O)NCCC1CCN(CC2(C)COC2)CC1
InChIInChI=1S/C24H37N7O2/c1-18-13-30(22-27-11-21(10-25)12-28-22)14-19(2)31(18)23(32)26-7-4-20-5-8-29(9-6-20)15-24(3)16-33-17-24/h11-12,18-20H,4-9,13-17H2,1-3H3,(H,26,32)/t18-,19+
InChIKeyNXEANVWQCAWWTB-KDURUIRLSA-N
MW455.61 g/mol
LogP2.10
Rot. Bonds6

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

(2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]ethyl]piperazine-1-carboxamide (PubChem CID 162370382) has the molecular formula C24H37N7O2 and a molecular weight of 455.61 g/mol. Its IUPAC name is (2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-[(3-methyloxetan-3-yl)methyl]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-methyloxetan-3-yl)methyl]piperidin-4-yl]ethyl]piperazine-1-carboxamide
PubChem CID162370382
Molecular FormulaC24H37N7O2
Molecular Weight455.61 g/mol
Exact Mass455.30
IUPAC Name(2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]ethyl]piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncc(C#N)cn2)C[C@H](C)N1C(=O)NCCC1CCN(CC2(C)COC2)CC1
InChIInChI=1S/C24H37N7O2/c1-18-13-30(22-27-11-21(10-25)12-28-22)14-19(2)31(18)23(32)26-7-4-20-5-8-29(9-6-20)15-24(3)16-33-17-24/h11-12,18-20H,4-9,13-17H2,1-3H3,(H,26,32)/t18-,19+
InChIKeyNXEANVWQCAWWTB-KDURUIRLSA-N
XLogP2.10
TPSA97.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]ethyl]piperazine-1-carboxamide with MolForge

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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-methyloxetan-3-yl)methyl]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-methyloxetan-3-yl)methyl]piperidin-4-yl]ethyl]piperazine-1-carboxamide (CID 162370382) is (2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-[(3-methyloxetan-3-yl)methyl]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-methyloxetan-3-yl)methyl]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-methyloxetan-3-yl)methyl]piperidin-4-yl]ethyl]piperazine-1-carboxamide is C[C@@H]1CN(c2ncc(C#N)cn2)C[C@H](C)N1C(=O)NCCC1CCN(CC2(C)COC2)CC1.
What is the InChIKey of (2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]ethyl]piperazine-1-carboxamide?
The InChIKey is NXEANVWQCAWWTB-KDURUIRLSA-N. The full InChI is InChI=1S/C24H37N7O2/c1-18-13-30(22-27-11-21(10-25)12-28-22)14-19(2)31(18)23(32)26-7-4-20-5-8-29(9-6-20)15-24(3)16-33-17-24/h11-12,18-20H,4-9,13-17H2,1-3H3,(H,26,32)/t18-,19+.
What are the key properties of (2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]ethyl]piperazine-1-carboxamide?
(2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]ethyl]piperazine-1-carboxamide has a molecular weight of 455.61 g/mol, XLogP of 2.10, 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-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 162370382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).