1-methyl-N-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]piperidin-4-amine

C25H35N5 — CID 45360474

IUPAC1-methyl-N-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]piperidin-4-amine
SMILESCc1nc(-c2ccccc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC2CCN(C)CC2)n1
InChIInChI=1S/C25H35N5/c1-18-27-24(19-6-4-3-5-7-19)15-25(28-18)23-17-30-13-8-20(23)14-22(30)16-26-21-9-11-29(2)12-10-21/h3-7,15,20-23,26H,8-14,16-17H2,1-2H3/t20-,22+,23-/m0/s1
InChIKeyMUJQNNQSCZBRDF-WWNPGLIZSA-N
MW405.59 g/mol
LogP3.31
Rot. Bonds5

About 1-methyl-N-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]piperidin-4-amine

1-methyl-N-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]piperidin-4-amine (PubChem CID 45360474) has the molecular formula C25H35N5 and a molecular weight of 405.59 g/mol. Its IUPAC name is 1-methyl-N-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-methyl-N-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]piperidin-4-amine
PubChem CID45360474
Molecular FormulaC25H35N5
Molecular Weight405.59 g/mol
Exact Mass405.29
IUPAC Name1-methyl-N-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]piperidin-4-amine
SMILESCc1nc(-c2ccccc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC2CCN(C)CC2)n1
InChIInChI=1S/C25H35N5/c1-18-27-24(19-6-4-3-5-7-19)15-25(28-18)23-17-30-13-8-20(23)14-22(30)16-26-21-9-11-29(2)12-10-21/h3-7,15,20-23,26H,8-14,16-17H2,1-2H3/t20-,22+,23-/m0/s1
InChIKeyMUJQNNQSCZBRDF-WWNPGLIZSA-N
XLogP3.31
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-methyl-N-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]piperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]piperidin-4-amine?
The IUPAC name of 1-methyl-N-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]piperidin-4-amine (CID 45360474) is 1-methyl-N-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]piperidin-4-amine.
What is the SMILES notation for 1-methyl-N-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]piperidin-4-amine?
The canonical SMILES for 1-methyl-N-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]piperidin-4-amine is Cc1nc(-c2ccccc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC2CCN(C)CC2)n1.
What is the InChIKey of 1-methyl-N-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]piperidin-4-amine?
The InChIKey is MUJQNNQSCZBRDF-WWNPGLIZSA-N. The full InChI is InChI=1S/C25H35N5/c1-18-27-24(19-6-4-3-5-7-19)15-25(28-18)23-17-30-13-8-20(23)14-22(30)16-26-21-9-11-29(2)12-10-21/h3-7,15,20-23,26H,8-14,16-17H2,1-2H3/t20-,22+,23-/m0/s1.
What are the key properties of 1-methyl-N-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]piperidin-4-amine?
1-methyl-N-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]piperidin-4-amine has a molecular weight of 405.59 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]piperidin-4-amine is sourced from PubChem (CID 45360474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).