8-methyl-6-[(4-methylphenyl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one

C23H20N6O — CID 70934469

IUPAC8-methyl-6-[(4-methylphenyl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCc1ccc(Cc2cc3cnc(Nc4cnc5[nH]ccc5c4)nc3n(C)c2=O)cc1
InChIInChI=1S/C23H20N6O/c1-14-3-5-15(6-4-14)9-17-10-18-12-26-23(28-21(18)29(2)22(17)30)27-19-11-16-7-8-24-20(16)25-13-19/h3-8,10-13H,9H2,1-2H3,(H,24,25)(H,26,27,28)
InChIKeySQJQNLAYQJZHDM-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.85
Rot. Bonds4

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

8-methyl-6-[(4-methylphenyl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934469) has the molecular formula C23H20N6O and a molecular weight of 396.45 g/mol. Its IUPAC name is 8-methyl-6-[(4-methylphenyl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-methyl-6-[(4-methylphenyl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID70934469
Molecular FormulaC23H20N6O
Molecular Weight396.45 g/mol
Exact Mass396.17
IUPAC Name8-methyl-6-[(4-methylphenyl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCc1ccc(Cc2cc3cnc(Nc4cnc5[nH]ccc5c4)nc3n(C)c2=O)cc1
InChIInChI=1S/C23H20N6O/c1-14-3-5-15(6-4-14)9-17-10-18-12-26-23(28-21(18)29(2)22(17)30)27-19-11-16-7-8-24-20(16)25-13-19/h3-8,10-13H,9H2,1-2H3,(H,24,25)(H,26,27,28)
InChIKeySQJQNLAYQJZHDM-UHFFFAOYSA-N
XLogP3.85
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-6-[(4-methylphenyl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-methyl-6-[(4-methylphenyl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one (CID 70934469) is 8-methyl-6-[(4-methylphenyl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-methyl-6-[(4-methylphenyl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-methyl-6-[(4-methylphenyl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one is Cc1ccc(Cc2cc3cnc(Nc4cnc5[nH]ccc5c4)nc3n(C)c2=O)cc1.
What is the InChIKey of 8-methyl-6-[(4-methylphenyl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is SQJQNLAYQJZHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O/c1-14-3-5-15(6-4-14)9-17-10-18-12-26-23(28-21(18)29(2)22(17)30)27-19-11-16-7-8-24-20(16)25-13-19/h3-8,10-13H,9H2,1-2H3,(H,24,25)(H,26,27,28).
What are the key properties of 8-methyl-6-[(4-methylphenyl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one?
8-methyl-6-[(4-methylphenyl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 396.45 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-6-[(4-methylphenyl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).