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

C22H18N6O2 — CID 137002316

IUPAC2-[4-[methyl-(2-methylindazol-5-yl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCN(c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cc1)c1ccc2nn(C)cc2c1
InChIInChI=1S/C22H18N6O2/c1-27-13-14-11-16(5-8-19(14)26-27)28(2)15-3-6-17(7-4-15)30-22-24-20-12-23-10-9-18(20)21(29)25-22/h3-13H,1-2H3,(H,24,25,29)
InChIKeyQZCUBEQSMWDPAX-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.77
Rot. Bonds4

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

2-[4-[methyl-(2-methylindazol-5-yl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137002316) has the molecular formula C22H18N6O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 2-[4-[methyl-(2-methylindazol-5-yl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[methyl-(2-methylindazol-5-yl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137002316
Molecular FormulaC22H18N6O2
Molecular Weight398.43 g/mol
Exact Mass398.15
IUPAC Name2-[4-[methyl-(2-methylindazol-5-yl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCN(c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cc1)c1ccc2nn(C)cc2c1
InChIInChI=1S/C22H18N6O2/c1-27-13-14-11-16(5-8-19(14)26-27)28(2)15-3-6-17(7-4-15)30-22-24-20-12-23-10-9-18(20)21(29)25-22/h3-13H,1-2H3,(H,24,25,29)
InChIKeyQZCUBEQSMWDPAX-UHFFFAOYSA-N
XLogP3.77
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[methyl-(2-methylindazol-5-yl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[4-[methyl-(2-methylindazol-5-yl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137002316) is 2-[4-[methyl-(2-methylindazol-5-yl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-[methyl-(2-methylindazol-5-yl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-[methyl-(2-methylindazol-5-yl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is CN(c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cc1)c1ccc2nn(C)cc2c1.
What is the InChIKey of 2-[4-[methyl-(2-methylindazol-5-yl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is QZCUBEQSMWDPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2/c1-27-13-14-11-16(5-8-19(14)26-27)28(2)15-3-6-17(7-4-15)30-22-24-20-12-23-10-9-18(20)21(29)25-22/h3-13H,1-2H3,(H,24,25,29).
What are the key properties of 2-[4-[methyl-(2-methylindazol-5-yl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[4-[methyl-(2-methylindazol-5-yl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 398.43 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[methyl-(2-methylindazol-5-yl)amino]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137002316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).