2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-8-phenyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-2,4-diamine

C23H22FN7O — CID 50914815

IUPAC2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-8-phenyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(-n3cnc(C)n3)c(F)c2)nc2c1CCOC2c1ccccc1
InChIInChI=1S/C23H22FN7O/c1-14-26-13-31(30-14)19-9-8-16(12-18(19)24)27-23-28-20-17(22(25-2)29-23)10-11-32-21(20)15-6-4-3-5-7-15/h3-9,12-13,21H,10-11H2,1-2H3,(H2,25,27,28,29)
InChIKeyOOJJMLRTDXGXSQ-UHFFFAOYSA-N
MW431.48 g/mol
LogP3.95
Rot. Bonds5

About 2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-8-phenyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-2,4-diamine

2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-8-phenyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-2,4-diamine (PubChem CID 50914815) has the molecular formula C23H22FN7O and a molecular weight of 431.48 g/mol. Its IUPAC name is 2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-8-phenyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-8-phenyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-2,4-diamine
PubChem CID50914815
Molecular FormulaC23H22FN7O
Molecular Weight431.48 g/mol
Exact Mass431.19
IUPAC Name2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-8-phenyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(-n3cnc(C)n3)c(F)c2)nc2c1CCOC2c1ccccc1
InChIInChI=1S/C23H22FN7O/c1-14-26-13-31(30-14)19-9-8-16(12-18(19)24)27-23-28-20-17(22(25-2)29-23)10-11-32-21(20)15-6-4-3-5-7-15/h3-9,12-13,21H,10-11H2,1-2H3,(H2,25,27,28,29)
InChIKeyOOJJMLRTDXGXSQ-UHFFFAOYSA-N
XLogP3.95
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-8-phenyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-8-phenyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-8-phenyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-2,4-diamine (CID 50914815) is 2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-8-phenyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-8-phenyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-8-phenyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-2,4-diamine is CNc1nc(Nc2ccc(-n3cnc(C)n3)c(F)c2)nc2c1CCOC2c1ccccc1.
What is the InChIKey of 2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-8-phenyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-2,4-diamine?
The InChIKey is OOJJMLRTDXGXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O/c1-14-26-13-31(30-14)19-9-8-16(12-18(19)24)27-23-28-20-17(22(25-2)29-23)10-11-32-21(20)15-6-4-3-5-7-15/h3-9,12-13,21H,10-11H2,1-2H3,(H2,25,27,28,29).
What are the key properties of 2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-8-phenyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-2,4-diamine?
2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-8-phenyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-2,4-diamine has a molecular weight of 431.48 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-8-phenyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 50914815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).