2-[(1-benzyl-2-methyl-3H-indazol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one

C22H19N5O2 — CID 167068030

IUPAC2-[(1-benzyl-2-methyl-3H-indazol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCN1Cc2cc(Oc3nc4cnccc4c(=O)[nH]3)ccc2N1Cc1ccccc1
InChIInChI=1S/C22H19N5O2/c1-26-14-16-11-17(7-8-20(16)27(26)13-15-5-3-2-4-6-15)29-22-24-19-12-23-10-9-18(19)21(28)25-22/h2-12H,13-14H2,1H3,(H,24,25,28)
InChIKeyTWCMFHUKJBQFEU-UHFFFAOYSA-N
MW385.43 g/mol
LogP3.48
Rot. Bonds4

About 2-[(1-benzyl-2-methyl-3H-indazol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one

2-[(1-benzyl-2-methyl-3H-indazol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 167068030) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 2-[(1-benzyl-2-methyl-3H-indazol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1-benzyl-2-methyl-3H-indazol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID167068030
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC Name2-[(1-benzyl-2-methyl-3H-indazol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCN1Cc2cc(Oc3nc4cnccc4c(=O)[nH]3)ccc2N1Cc1ccccc1
InChIInChI=1S/C22H19N5O2/c1-26-14-16-11-17(7-8-20(16)27(26)13-15-5-3-2-4-6-15)29-22-24-19-12-23-10-9-18(19)21(28)25-22/h2-12H,13-14H2,1H3,(H,24,25,28)
InChIKeyTWCMFHUKJBQFEU-UHFFFAOYSA-N
XLogP3.48
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-2-methyl-3H-indazol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(1-benzyl-2-methyl-3H-indazol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 167068030) is 2-[(1-benzyl-2-methyl-3H-indazol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1-benzyl-2-methyl-3H-indazol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1-benzyl-2-methyl-3H-indazol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one is CN1Cc2cc(Oc3nc4cnccc4c(=O)[nH]3)ccc2N1Cc1ccccc1.
What is the InChIKey of 2-[(1-benzyl-2-methyl-3H-indazol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is TWCMFHUKJBQFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2/c1-26-14-16-11-17(7-8-20(16)27(26)13-15-5-3-2-4-6-15)29-22-24-19-12-23-10-9-18(19)21(28)25-22/h2-12H,13-14H2,1H3,(H,24,25,28).
What are the key properties of 2-[(1-benzyl-2-methyl-3H-indazol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[(1-benzyl-2-methyl-3H-indazol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 385.43 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyl-2-methyl-3H-indazol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 167068030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).