8-(3,4-difluorophenyl)-4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine

C24H22F3N7O — CID 58075823

IUPAC8-(3,4-difluorophenyl)-4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2ccc(-n3ncnc3C)c(F)c2)nc2c1COCC2c1ccc(F)c(F)c1
InChIInChI=1S/C24H22F3N7O/c1-3-28-23-17-11-35-10-16(14-4-6-18(25)19(26)8-14)22(17)32-24(33-23)31-15-5-7-21(20(27)9-15)34-13(2)29-12-30-34/h4-9,12,16H,3,10-11H2,1-2H3,(H2,28,31,32,33)
InChIKeyNKCUQIWLSQYRFC-UHFFFAOYSA-N
MW481.48 g/mol
LogP4.62
Rot. Bonds6

About 8-(3,4-difluorophenyl)-4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine

8-(3,4-difluorophenyl)-4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine (PubChem CID 58075823) has the molecular formula C24H22F3N7O and a molecular weight of 481.48 g/mol. Its IUPAC name is 8-(3,4-difluorophenyl)-4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name8-(3,4-difluorophenyl)-4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine
PubChem CID58075823
Molecular FormulaC24H22F3N7O
Molecular Weight481.48 g/mol
Exact Mass481.18
IUPAC Name8-(3,4-difluorophenyl)-4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2ccc(-n3ncnc3C)c(F)c2)nc2c1COCC2c1ccc(F)c(F)c1
InChIInChI=1S/C24H22F3N7O/c1-3-28-23-17-11-35-10-16(14-4-6-18(25)19(26)8-14)22(17)32-24(33-23)31-15-5-7-21(20(27)9-15)34-13(2)29-12-30-34/h4-9,12,16H,3,10-11H2,1-2H3,(H2,28,31,32,33)
InChIKeyNKCUQIWLSQYRFC-UHFFFAOYSA-N
XLogP4.62
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-(3,4-difluorophenyl)-4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(3,4-difluorophenyl)-4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 8-(3,4-difluorophenyl)-4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine (CID 58075823) is 8-(3,4-difluorophenyl)-4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 8-(3,4-difluorophenyl)-4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 8-(3,4-difluorophenyl)-4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine is CCNc1nc(Nc2ccc(-n3ncnc3C)c(F)c2)nc2c1COCC2c1ccc(F)c(F)c1.
What is the InChIKey of 8-(3,4-difluorophenyl)-4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine?
The InChIKey is NKCUQIWLSQYRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7O/c1-3-28-23-17-11-35-10-16(14-4-6-18(25)19(26)8-14)22(17)32-24(33-23)31-15-5-7-21(20(27)9-15)34-13(2)29-12-30-34/h4-9,12,16H,3,10-11H2,1-2H3,(H2,28,31,32,33).
What are the key properties of 8-(3,4-difluorophenyl)-4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine?
8-(3,4-difluorophenyl)-4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine has a molecular weight of 481.48 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-difluorophenyl)-4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 58075823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).