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

C24H23F2N7O — CID 50914378

IUPAC4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-8-(4-fluorophenyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2ccc(-n3ncnc3C)c(F)c2)nc2c1COCC2c1ccc(F)cc1
InChIInChI=1S/C24H23F2N7O/c1-3-27-23-19-12-34-11-18(15-4-6-16(25)7-5-15)22(19)31-24(32-23)30-17-8-9-21(20(26)10-17)33-14(2)28-13-29-33/h4-10,13,18H,3,11-12H2,1-2H3,(H2,27,30,31,32)
InChIKeyZPIUOMLGWGTEFH-UHFFFAOYSA-N
MW463.49 g/mol
LogP4.48
Rot. Bonds6

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

4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-8-(4-fluorophenyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine (PubChem CID 50914378) has the molecular formula C24H23F2N7O and a molecular weight of 463.49 g/mol. Its IUPAC name is 4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-8-(4-fluorophenyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-8-(4-fluorophenyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine
PubChem CID50914378
Molecular FormulaC24H23F2N7O
Molecular Weight463.49 g/mol
Exact Mass463.19
IUPAC Name4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-8-(4-fluorophenyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2ccc(-n3ncnc3C)c(F)c2)nc2c1COCC2c1ccc(F)cc1
InChIInChI=1S/C24H23F2N7O/c1-3-27-23-19-12-34-11-18(15-4-6-16(25)7-5-15)22(19)31-24(32-23)30-17-8-9-21(20(26)10-17)33-14(2)28-13-29-33/h4-10,13,18H,3,11-12H2,1-2H3,(H2,27,30,31,32)
InChIKeyZPIUOMLGWGTEFH-UHFFFAOYSA-N
XLogP4.48
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-8-(4-fluorophenyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-8-(4-fluorophenyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine (CID 50914378) is 4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-8-(4-fluorophenyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-8-(4-fluorophenyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-8-(4-fluorophenyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine is CCNc1nc(Nc2ccc(-n3ncnc3C)c(F)c2)nc2c1COCC2c1ccc(F)cc1.
What is the InChIKey of 4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-8-(4-fluorophenyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine?
The InChIKey is ZPIUOMLGWGTEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N7O/c1-3-27-23-19-12-34-11-18(15-4-6-16(25)7-5-15)22(19)31-24(32-23)30-17-8-9-21(20(26)10-17)33-14(2)28-13-29-33/h4-10,13,18H,3,11-12H2,1-2H3,(H2,27,30,31,32).
What are the key properties of 4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-8-(4-fluorophenyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine?
4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-8-(4-fluorophenyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine has a molecular weight of 463.49 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-8-(4-fluorophenyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 50914378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).