1-methyl-5-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-phenylpyrrolidin-2-one

C26H27N7O2 — CID 122619937

IUPAC1-methyl-5-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-phenylpyrrolidin-2-one
SMILESCN1C(=O)CC(c2ccccc2)C1c1nnc2cc(-c3ccnc(NC4CCOCC4)n3)ccn12
InChIInChI=1S/C26H27N7O2/c1-32-23(34)16-20(17-5-3-2-4-6-17)24(32)25-31-30-22-15-18(8-12-33(22)25)21-7-11-27-26(29-21)28-19-9-13-35-14-10-19/h2-8,11-12,15,19-20,24H,9-10,13-14,16H2,1H3,(H,27,28,29)
InChIKeyGBGSBAQTKVLQGL-UHFFFAOYSA-N
MW469.55 g/mol
LogP3.46
Rot. Bonds5

About 1-methyl-5-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-phenylpyrrolidin-2-one

1-methyl-5-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-phenylpyrrolidin-2-one (PubChem CID 122619937) has the molecular formula C26H27N7O2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 1-methyl-5-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-methyl-5-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-phenylpyrrolidin-2-one
PubChem CID122619937
Molecular FormulaC26H27N7O2
Molecular Weight469.55 g/mol
Exact Mass469.22
IUPAC Name1-methyl-5-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-phenylpyrrolidin-2-one
SMILESCN1C(=O)CC(c2ccccc2)C1c1nnc2cc(-c3ccnc(NC4CCOCC4)n3)ccn12
InChIInChI=1S/C26H27N7O2/c1-32-23(34)16-20(17-5-3-2-4-6-17)24(32)25-31-30-22-15-18(8-12-33(22)25)21-7-11-27-26(29-21)28-19-9-13-35-14-10-19/h2-8,11-12,15,19-20,24H,9-10,13-14,16H2,1H3,(H,27,28,29)
InChIKeyGBGSBAQTKVLQGL-UHFFFAOYSA-N
XLogP3.46
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-phenylpyrrolidin-2-one?
The IUPAC name of 1-methyl-5-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-phenylpyrrolidin-2-one (CID 122619937) is 1-methyl-5-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-phenylpyrrolidin-2-one.
What is the SMILES notation for 1-methyl-5-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-phenylpyrrolidin-2-one?
The canonical SMILES for 1-methyl-5-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-phenylpyrrolidin-2-one is CN1C(=O)CC(c2ccccc2)C1c1nnc2cc(-c3ccnc(NC4CCOCC4)n3)ccn12.
What is the InChIKey of 1-methyl-5-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-phenylpyrrolidin-2-one?
The InChIKey is GBGSBAQTKVLQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2/c1-32-23(34)16-20(17-5-3-2-4-6-17)24(32)25-31-30-22-15-18(8-12-33(22)25)21-7-11-27-26(29-21)28-19-9-13-35-14-10-19/h2-8,11-12,15,19-20,24H,9-10,13-14,16H2,1H3,(H,27,28,29).
What are the key properties of 1-methyl-5-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-phenylpyrrolidin-2-one?
1-methyl-5-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-phenylpyrrolidin-2-one has a molecular weight of 469.55 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-phenylpyrrolidin-2-one is sourced from PubChem (CID 122619937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).