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2-[[4-[methyl-(1-methylindazol-5-yl)amino]phenyl]methoxy]-3H-pyrido[3,4-d]pyrimidin-4-one

C23H20N6O2 — CID 136953461

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[[4-[methyl-(1-methylindazol-5-yl)amino]phenyl]methoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCN(c1ccc(COc2nc3cnccc3c(=O)[nH]2)cc1)c1ccc2c(cnn2C)c1
InChIInChI=1S/C23H20N6O2/c1-28(18-7-8-21-16(11-18)12-25-29(21)2)17-5-3-15(4-6-17)14-31-23-26-20-13-24-10-9-19(20)22(30)27-23/h3-13H,14H2,1-2H3,(H,26,27,30)
InChIKeyUKNDLZFRMSSPQW-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.55
Rot. Bonds5

About 2-[[4-[methyl-(1-methylindazol-5-yl)amino]phenyl]methoxy]-3H-pyrido[3,4-d]pyrimidin-4-one

2-[[4-[methyl-(1-methylindazol-5-yl)amino]phenyl]methoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 136953461) has the molecular formula C23H20N6O2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-[[4-[methyl-(1-methylindazol-5-yl)amino]phenyl]methoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-[methyl-(1-methylindazol-5-yl)amino]phenyl]methoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID136953461
Molecular FormulaC23H20N6O2
Molecular Weight412.45 g/mol
Exact Mass412.16
IUPAC Name2-[[4-[methyl-(1-methylindazol-5-yl)amino]phenyl]methoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCN(c1ccc(COc2nc3cnccc3c(=O)[nH]2)cc1)c1ccc2c(cnn2C)c1
InChIInChI=1S/C23H20N6O2/c1-28(18-7-8-21-16(11-18)12-25-29(21)2)17-5-3-15(4-6-17)14-31-23-26-20-13-24-10-9-19(20)22(30)27-23/h3-13H,14H2,1-2H3,(H,26,27,30)
InChIKeyUKNDLZFRMSSPQW-UHFFFAOYSA-N
XLogP3.55
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[methyl-(1-methylindazol-5-yl)amino]phenyl]methoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-[methyl-(1-methylindazol-5-yl)amino]phenyl]methoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 136953461) is 2-[[4-[methyl-(1-methylindazol-5-yl)amino]phenyl]methoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-[methyl-(1-methylindazol-5-yl)amino]phenyl]methoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-[methyl-(1-methylindazol-5-yl)amino]phenyl]methoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is CN(c1ccc(COc2nc3cnccc3c(=O)[nH]2)cc1)c1ccc2c(cnn2C)c1.
What is the InChIKey of 2-[[4-[methyl-(1-methylindazol-5-yl)amino]phenyl]methoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is UKNDLZFRMSSPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2/c1-28(18-7-8-21-16(11-18)12-25-29(21)2)17-5-3-15(4-6-17)14-31-23-26-20-13-24-10-9-19(20)22(30)27-23/h3-13H,14H2,1-2H3,(H,26,27,30).
What are the key properties of 2-[[4-[methyl-(1-methylindazol-5-yl)amino]phenyl]methoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[[4-[methyl-(1-methylindazol-5-yl)amino]phenyl]methoxy]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 412.45 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[methyl-(1-methylindazol-5-yl)amino]phenyl]methoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136953461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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