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

C26H38N6O — CID 40777008

IUPAC1-[[(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
SMILESCCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)NC(C)C)nc(-c2ccncc2)n1
InChIInChI=1S/C26H38N6O/c1-5-18(6-2)23-14-24(31-25(30-23)19-7-10-27-11-8-19)22-16-32-12-9-20(22)13-21(32)15-28-26(33)29-17(3)4/h7-8,10-11,14,17-18,20-22H,5-6,9,12-13,15-16H2,1-4H3,(H2,28,29,33)/t20-,21+,22-/m0/s1
InChIKeyGRFAXFNAOPHYFH-BDTNDASRSA-N
MW450.63 g/mol
LogP4.33
Rot. Bonds8

About 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

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 (PubChem CID 40777008) has the molecular formula C26H38N6O and a molecular weight of 450.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[(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
PubChem CID40777008
Molecular FormulaC26H38N6O
Molecular Weight450.63 g/mol
Exact Mass450.31
IUPAC Name1-[[(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
SMILESCCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)NC(C)C)nc(-c2ccncc2)n1
InChIInChI=1S/C26H38N6O/c1-5-18(6-2)23-14-24(31-25(30-23)19-7-10-27-11-8-19)22-16-32-12-9-20(22)13-21(32)15-28-26(33)29-17(3)4/h7-8,10-11,14,17-18,20-22H,5-6,9,12-13,15-16H2,1-4H3,(H2,28,29,33)/t20-,21+,22-/m0/s1
InChIKeyGRFAXFNAOPHYFH-BDTNDASRSA-N
XLogP4.33
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

N-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
CID 74734382
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
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
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
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
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
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
[(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
1-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 26742382
[(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
1-[[(2R,4S,5R)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea
CID 40777025

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)NC(C)C)nc(-c2ccncc2)n1.
What is the InChIKey of 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?
The InChIKey is GRFAXFNAOPHYFH-BDTNDASRSA-N. The full InChI is InChI=1S/C26H38N6O/c1-5-18(6-2)23-14-24(31-25(30-23)19-7-10-27-11-8-19)22-16-32-12-9-20(22)13-21(32)15-28-26(33)29-17(3)4/h7-8,10-11,14,17-18,20-22H,5-6,9,12-13,15-16H2,1-4H3,(H2,28,29,33)/t20-,21+,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 450.63 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 40777008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).