N-[5-[4-[[methyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

C29H27N7O — CID 58374713

IUPACN-[5-[4-[[methyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
SMILESCN(Cc1ccc(-c2cncnc2)cc1)Cc1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1
InChIInChI=1S/C29H27N7O/c1-35(17-20-5-9-22(10-6-20)25-15-30-19-31-16-25)18-21-7-11-23(12-8-21)26-3-2-4-27-32-29(34-36(26)27)33-28(37)24-13-14-24/h2-12,15-16,19,24H,13-14,17-18H2,1H3,(H,33,34,37)
InChIKeyLYYBVLHFWCANDO-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.83
Rot. Bonds8

About N-[5-[4-[[methyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

N-[5-[4-[[methyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide (PubChem CID 58374713) has the molecular formula C29H27N7O and a molecular weight of 489.58 g/mol. Its IUPAC name is N-[5-[4-[[methyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[4-[[methyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
PubChem CID58374713
Molecular FormulaC29H27N7O
Molecular Weight489.58 g/mol
Exact Mass489.23
IUPAC NameN-[5-[4-[[methyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
SMILESCN(Cc1ccc(-c2cncnc2)cc1)Cc1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1
InChIInChI=1S/C29H27N7O/c1-35(17-20-5-9-22(10-6-20)25-15-30-19-31-16-25)18-21-7-11-23(12-8-21)26-3-2-4-27-32-29(34-36(26)27)33-28(37)24-13-14-24/h2-12,15-16,19,24H,13-14,17-18H2,1H3,(H,33,34,37)
InChIKeyLYYBVLHFWCANDO-UHFFFAOYSA-N
XLogP4.83
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[[methyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[4-[[methyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide (CID 58374713) is N-[5-[4-[[methyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[4-[[methyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[4-[[methyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide is CN(Cc1ccc(-c2cncnc2)cc1)Cc1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1.
What is the InChIKey of N-[5-[4-[[methyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The InChIKey is LYYBVLHFWCANDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O/c1-35(17-20-5-9-22(10-6-20)25-15-30-19-31-16-25)18-21-7-11-23(12-8-21)26-3-2-4-27-32-29(34-36(26)27)33-28(37)24-13-14-24/h2-12,15-16,19,24H,13-14,17-18H2,1H3,(H,33,34,37).
What are the key properties of N-[5-[4-[[methyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
N-[5-[4-[[methyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide has a molecular weight of 489.58 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[[methyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 58374713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).