4-methyl-2-(methylamino)-8-(oxolan-3-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-7-one

C21H22N6O2 — CID 59258998

IUPAC4-methyl-2-(methylamino)-8-(oxolan-3-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESCNc1nc(C)c2cc(-c3cnc4[nH]ccc4c3)c(=O)n(CC3CCOC3)c2n1
InChIInChI=1S/C21H22N6O2/c1-12-16-8-17(15-7-14-3-5-23-18(14)24-9-15)20(28)27(10-13-4-6-29-11-13)19(16)26-21(22-2)25-12/h3,5,7-9,13H,4,6,10-11H2,1-2H3,(H,23,24)(H,22,25,26)
InChIKeyFLAKGWVUMLAAEC-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.72
Rot. Bonds4

About 4-methyl-2-(methylamino)-8-(oxolan-3-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-7-one

4-methyl-2-(methylamino)-8-(oxolan-3-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 59258998) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 4-methyl-2-(methylamino)-8-(oxolan-3-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-methyl-2-(methylamino)-8-(oxolan-3-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID59258998
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name4-methyl-2-(methylamino)-8-(oxolan-3-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESCNc1nc(C)c2cc(-c3cnc4[nH]ccc4c3)c(=O)n(CC3CCOC3)c2n1
InChIInChI=1S/C21H22N6O2/c1-12-16-8-17(15-7-14-3-5-23-18(14)24-9-15)20(28)27(10-13-4-6-29-11-13)19(16)26-21(22-2)25-12/h3,5,7-9,13H,4,6,10-11H2,1-2H3,(H,23,24)(H,22,25,26)
InChIKeyFLAKGWVUMLAAEC-UHFFFAOYSA-N
XLogP2.72
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(methylamino)-8-(oxolan-3-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 4-methyl-2-(methylamino)-8-(oxolan-3-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-7-one (CID 59258998) is 4-methyl-2-(methylamino)-8-(oxolan-3-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-methyl-2-(methylamino)-8-(oxolan-3-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 4-methyl-2-(methylamino)-8-(oxolan-3-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-7-one is CNc1nc(C)c2cc(-c3cnc4[nH]ccc4c3)c(=O)n(CC3CCOC3)c2n1.
What is the InChIKey of 4-methyl-2-(methylamino)-8-(oxolan-3-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is FLAKGWVUMLAAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-12-16-8-17(15-7-14-3-5-23-18(14)24-9-15)20(28)27(10-13-4-6-29-11-13)19(16)26-21(22-2)25-12/h3,5,7-9,13H,4,6,10-11H2,1-2H3,(H,23,24)(H,22,25,26).
What are the key properties of 4-methyl-2-(methylamino)-8-(oxolan-3-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-7-one?
4-methyl-2-(methylamino)-8-(oxolan-3-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 390.45 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(methylamino)-8-(oxolan-3-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 59258998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).