5-(2,5-dimethylpyrazol-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyrimidin-8-amine

C21H19FN6O — CID 155235306

IUPAC5-(2,5-dimethylpyrazol-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyrimidin-8-amine
SMILESCc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3ncncc23)n(C)n1
InChIInChI=1S/C21H19FN6O/c1-12-7-18(28(2)27-12)15-10-25-21(20-16(15)8-23-11-26-20)24-9-14-13-5-6-29-19(13)4-3-17(14)22/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,24,25)
InChIKeyKIDZFZABDKWBBE-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.42
Rot. Bonds4

About 5-(2,5-dimethylpyrazol-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyrimidin-8-amine

5-(2,5-dimethylpyrazol-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyrimidin-8-amine (PubChem CID 155235306) has the molecular formula C21H19FN6O and a molecular weight of 390.42 g/mol. Its IUPAC name is 5-(2,5-dimethylpyrazol-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyrimidin-8-amine.

Molecular Properties

Compound Name5-(2,5-dimethylpyrazol-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyrimidin-8-amine
PubChem CID155235306
Molecular FormulaC21H19FN6O
Molecular Weight390.42 g/mol
Exact Mass390.16
IUPAC Name5-(2,5-dimethylpyrazol-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyrimidin-8-amine
SMILESCc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3ncncc23)n(C)n1
InChIInChI=1S/C21H19FN6O/c1-12-7-18(28(2)27-12)15-10-25-21(20-16(15)8-23-11-26-20)24-9-14-13-5-6-29-19(13)4-3-17(14)22/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,24,25)
InChIKeyKIDZFZABDKWBBE-UHFFFAOYSA-N
XLogP3.42
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylpyrazol-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyrimidin-8-amine?
The IUPAC name of 5-(2,5-dimethylpyrazol-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyrimidin-8-amine (CID 155235306) is 5-(2,5-dimethylpyrazol-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyrimidin-8-amine.
What is the SMILES notation for 5-(2,5-dimethylpyrazol-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyrimidin-8-amine?
The canonical SMILES for 5-(2,5-dimethylpyrazol-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyrimidin-8-amine is Cc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3ncncc23)n(C)n1.
What is the InChIKey of 5-(2,5-dimethylpyrazol-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyrimidin-8-amine?
The InChIKey is KIDZFZABDKWBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O/c1-12-7-18(28(2)27-12)15-10-25-21(20-16(15)8-23-11-26-20)24-9-14-13-5-6-29-19(13)4-3-17(14)22/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,24,25).
What are the key properties of 5-(2,5-dimethylpyrazol-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyrimidin-8-amine?
5-(2,5-dimethylpyrazol-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyrimidin-8-amine has a molecular weight of 390.42 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylpyrazol-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyrimidin-8-amine is sourced from PubChem (CID 155235306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).