2-[[4-(1-(111C)methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]pyrido[3,2-d]pyrimidine

C23H18N6O — CID 72706913

IUPAC2-[[4-(1-(111C)methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]pyrido[3,2-d]pyrimidine
SMILES[11CH3]n1cc(-c2ccncc2)c(-c2ccc(OCc3ncc4ncccc4n3)cc2)n1
InChIInChI=1S/C23H18N6O/c1-29-14-19(16-8-11-24-12-9-16)23(28-29)17-4-6-18(7-5-17)30-15-22-26-13-21-20(27-22)3-2-10-25-21/h2-14H,15H2,1H3/i1-1
InChIKeyFZVCQLQAODPXST-BJUDXGSMSA-N
MW393.44 g/mol
LogP4.07
Rot. Bonds5

About 2-[[4-(1-(111C)methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]pyrido[3,2-d]pyrimidine

2-[[4-(1-(111C)methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]pyrido[3,2-d]pyrimidine (PubChem CID 72706913) has the molecular formula C23H18N6O and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[[4-(1-(111C)methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]pyrido[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[[4-(1-(111C)methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]pyrido[3,2-d]pyrimidine
PubChem CID72706913
Molecular FormulaC23H18N6O
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name2-[[4-(1-(111C)methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]pyrido[3,2-d]pyrimidine
SMILES[11CH3]n1cc(-c2ccncc2)c(-c2ccc(OCc3ncc4ncccc4n3)cc2)n1
InChIInChI=1S/C23H18N6O/c1-29-14-19(16-8-11-24-12-9-16)23(28-29)17-4-6-18(7-5-17)30-15-22-26-13-21-20(27-22)3-2-10-25-21/h2-14H,15H2,1H3/i1-1
InChIKeyFZVCQLQAODPXST-BJUDXGSMSA-N
XLogP4.07
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-(111C)methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]pyrido[3,2-d]pyrimidine?
The IUPAC name of 2-[[4-(1-(111C)methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]pyrido[3,2-d]pyrimidine (CID 72706913) is 2-[[4-(1-(111C)methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]pyrido[3,2-d]pyrimidine.
What is the SMILES notation for 2-[[4-(1-(111C)methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]pyrido[3,2-d]pyrimidine?
The canonical SMILES for 2-[[4-(1-(111C)methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]pyrido[3,2-d]pyrimidine is [11CH3]n1cc(-c2ccncc2)c(-c2ccc(OCc3ncc4ncccc4n3)cc2)n1.
What is the InChIKey of 2-[[4-(1-(111C)methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]pyrido[3,2-d]pyrimidine?
The InChIKey is FZVCQLQAODPXST-BJUDXGSMSA-N. The full InChI is InChI=1S/C23H18N6O/c1-29-14-19(16-8-11-24-12-9-16)23(28-29)17-4-6-18(7-5-17)30-15-22-26-13-21-20(27-22)3-2-10-25-21/h2-14H,15H2,1H3/i1-1.
What are the key properties of 2-[[4-(1-(111C)methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]pyrido[3,2-d]pyrimidine?
2-[[4-(1-(111C)methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]pyrido[3,2-d]pyrimidine has a molecular weight of 393.44 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-(111C)methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]pyrido[3,2-d]pyrimidine is sourced from PubChem (CID 72706913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).