N-[[(2R,4S,5S)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclobutanecarboxamide

C27H37N5O — CID 162984090

IUPACN-[[(2R,4S,5S)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclobutanecarboxamide
SMILESCCC(CC)c1cc([C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)C2CCC2)nc(-c2ccncc2)n1
InChIInChI=1S/C27H37N5O/c1-3-18(4-2)24-15-25(31-26(30-24)19-8-11-28-12-9-19)23-17-32-13-10-21(23)14-22(32)16-29-27(33)20-6-5-7-20/h8-9,11-12,15,18,20-23H,3-7,10,13-14,16-17H2,1-2H3,(H,29,33)/t21-,22+,23+/m0/s1
InChIKeyWNBQSCZRXPWJNC-YTFSRNRJSA-N
MW447.63 g/mol
LogP4.54
Rot. Bonds8

About N-[[(2R,4S,5S)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclobutanecarboxamide

N-[[(2R,4S,5S)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclobutanecarboxamide (PubChem CID 162984090) has the molecular formula C27H37N5O and a molecular weight of 447.63 g/mol. Its IUPAC name is N-[[(2R,4S,5S)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[(2R,4S,5S)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclobutanecarboxamide
PubChem CID162984090
Molecular FormulaC27H37N5O
Molecular Weight447.63 g/mol
Exact Mass447.30
IUPAC NameN-[[(2R,4S,5S)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclobutanecarboxamide
SMILESCCC(CC)c1cc([C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)C2CCC2)nc(-c2ccncc2)n1
InChIInChI=1S/C27H37N5O/c1-3-18(4-2)24-15-25(31-26(30-24)19-8-11-28-12-9-19)23-17-32-13-10-21(23)14-22(32)16-29-27(33)20-6-5-7-20/h8-9,11-12,15,18,20-23H,3-7,10,13-14,16-17H2,1-2H3,(H,29,33)/t21-,22+,23+/m0/s1
InChIKeyWNBQSCZRXPWJNC-YTFSRNRJSA-N
XLogP4.54
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(2R,4S,5S)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclobutanecarboxamide with MolForge

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Related Compounds

N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide
CID 40776993
N-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
CID 74734382
1-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 40777008
4-methyl-N-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 74734370
1-benzyl-3-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 74734396
4-(dimethylamino)-N-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 74734364
1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 40777330
[(2R,4S,5S)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 162795871
N-[(4-methoxyphenyl)methyl]-1-[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 75111257
[(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate
CID 40776901
N-[[(2R,4S,5S)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide
CID 163142726
[(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 40777298

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5S)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclobutanecarboxamide?
The IUPAC name of N-[[(2R,4S,5S)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclobutanecarboxamide (CID 162984090) is N-[[(2R,4S,5S)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[[(2R,4S,5S)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclobutanecarboxamide?
The canonical SMILES for N-[[(2R,4S,5S)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclobutanecarboxamide is CCC(CC)c1cc([C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)C2CCC2)nc(-c2ccncc2)n1.
What is the InChIKey of N-[[(2R,4S,5S)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclobutanecarboxamide?
The InChIKey is WNBQSCZRXPWJNC-YTFSRNRJSA-N. The full InChI is InChI=1S/C27H37N5O/c1-3-18(4-2)24-15-25(31-26(30-24)19-8-11-28-12-9-19)23-17-32-13-10-21(23)14-22(32)16-29-27(33)20-6-5-7-20/h8-9,11-12,15,18,20-23H,3-7,10,13-14,16-17H2,1-2H3,(H,29,33)/t21-,22+,23+/m0/s1.
What are the key properties of N-[[(2R,4S,5S)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclobutanecarboxamide?
N-[[(2R,4S,5S)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclobutanecarboxamide has a molecular weight of 447.63 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5S)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclobutanecarboxamide is sourced from PubChem (CID 162984090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).