1-[1-methyl-3-[[5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclobutyl]pyrrolidin-2-one

C21H22N8O — CID 168772238

IUPAC1-[1-methyl-3-[[5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclobutyl]pyrrolidin-2-one
SMILESCC1(N2CCCC2=O)CC(Nc2ncc3c(-c4ccc5nncn5c4)c[nH]c3n2)C1
InChIInChI=1S/C21H22N8O/c1-21(29-6-2-3-18(29)30)7-14(8-21)25-20-23-10-16-15(9-22-19(16)26-20)13-4-5-17-27-24-12-28(17)11-13/h4-5,9-12,14H,2-3,6-8H2,1H3,(H2,22,23,25,26)
InChIKeyLQWRQTLEWUNQAX-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.62
Rot. Bonds4

About 1-[1-methyl-3-[[5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclobutyl]pyrrolidin-2-one

1-[1-methyl-3-[[5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclobutyl]pyrrolidin-2-one (PubChem CID 168772238) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-[1-methyl-3-[[5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclobutyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-methyl-3-[[5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclobutyl]pyrrolidin-2-one
PubChem CID168772238
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name1-[1-methyl-3-[[5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclobutyl]pyrrolidin-2-one
SMILESCC1(N2CCCC2=O)CC(Nc2ncc3c(-c4ccc5nncn5c4)c[nH]c3n2)C1
InChIInChI=1S/C21H22N8O/c1-21(29-6-2-3-18(29)30)7-14(8-21)25-20-23-10-16-15(9-22-19(16)26-20)13-4-5-17-27-24-12-28(17)11-13/h4-5,9-12,14H,2-3,6-8H2,1H3,(H2,22,23,25,26)
InChIKeyLQWRQTLEWUNQAX-UHFFFAOYSA-N
XLogP2.62
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[1-methyl-3-[[5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclobutyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-3-[[5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclobutyl]pyrrolidin-2-one?
The IUPAC name of 1-[1-methyl-3-[[5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclobutyl]pyrrolidin-2-one (CID 168772238) is 1-[1-methyl-3-[[5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclobutyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-methyl-3-[[5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclobutyl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-methyl-3-[[5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclobutyl]pyrrolidin-2-one is CC1(N2CCCC2=O)CC(Nc2ncc3c(-c4ccc5nncn5c4)c[nH]c3n2)C1.
What is the InChIKey of 1-[1-methyl-3-[[5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclobutyl]pyrrolidin-2-one?
The InChIKey is LQWRQTLEWUNQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O/c1-21(29-6-2-3-18(29)30)7-14(8-21)25-20-23-10-16-15(9-22-19(16)26-20)13-4-5-17-27-24-12-28(17)11-13/h4-5,9-12,14H,2-3,6-8H2,1H3,(H2,22,23,25,26).
What are the key properties of 1-[1-methyl-3-[[5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclobutyl]pyrrolidin-2-one?
1-[1-methyl-3-[[5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclobutyl]pyrrolidin-2-one has a molecular weight of 402.46 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-3-[[5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclobutyl]pyrrolidin-2-one is sourced from PubChem (CID 168772238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).