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

C26H35N5O — CID 40776984

IUPACN-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclopropanecarboxamide
SMILESCCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)C2CC2)nc(-c2ccncc2)n1
InChIInChI=1S/C26H35N5O/c1-3-17(4-2)23-14-24(30-25(29-23)18-7-10-27-11-8-18)22-16-31-12-9-20(22)13-21(31)15-28-26(32)19-5-6-19/h7-8,10-11,14,17,19-22H,3-6,9,12-13,15-16H2,1-2H3,(H,28,32)/t20-,21+,22-/m0/s1
InChIKeyFQKSSTAOMHQWKF-BDTNDASRSA-N
MW433.60 g/mol
LogP4.15
Rot. Bonds8

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

N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclopropanecarboxamide (PubChem CID 40776984) has the molecular formula C26H35N5O and a molecular weight of 433.60 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclopropanecarboxamide
PubChem CID40776984
Molecular FormulaC26H35N5O
Molecular Weight433.60 g/mol
Exact Mass433.28
IUPAC NameN-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclopropanecarboxamide
SMILESCCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)C2CC2)nc(-c2ccncc2)n1
InChIInChI=1S/C26H35N5O/c1-3-17(4-2)23-14-24(30-25(29-23)18-7-10-27-11-8-18)22-16-31-12-9-20(22)13-21(31)15-28-26(32)19-5-6-19/h7-8,10-11,14,17,19-22H,3-6,9,12-13,15-16H2,1-2H3,(H,28,32)/t20-,21+,22-/m0/s1
InChIKeyFQKSSTAOMHQWKF-BDTNDASRSA-N
XLogP4.15
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclopropanecarboxamide (CID 40776984) is N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclopropanecarboxamide is CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)C2CC2)nc(-c2ccncc2)n1.
What is the InChIKey of N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclopropanecarboxamide?
The InChIKey is FQKSSTAOMHQWKF-BDTNDASRSA-N. The full InChI is InChI=1S/C26H35N5O/c1-3-17(4-2)23-14-24(30-25(29-23)18-7-10-27-11-8-18)22-16-31-12-9-20(22)13-21(31)15-28-26(32)19-5-6-19/h7-8,10-11,14,17,19-22H,3-6,9,12-13,15-16H2,1-2H3,(H,28,32)/t20-,21+,22-/m0/s1.
What are the key properties of N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclopropanecarboxamide?
N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclopropanecarboxamide has a molecular weight of 433.60 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 40776984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).