6-(2,2-difluoroethyl)-4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine

C26H27F3N8 — CID 50915093

IUPAC6-(2,2-difluoroethyl)-4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2ccc(-n3cnc(C)n3)c(F)c2)nc2c1CN(CC(F)F)CC2c1ccccc1
InChIInChI=1S/C26H27F3N8/c1-3-30-25-20-13-36(14-23(28)29)12-19(17-7-5-4-6-8-17)24(20)33-26(34-25)32-18-9-10-22(21(27)11-18)37-15-31-16(2)35-37/h4-11,15,19,23H,3,12-14H2,1-2H3,(H2,30,32,33,34)
InChIKeyHKEJWOOCXNWYIG-UHFFFAOYSA-N
MW508.55 g/mol
LogP4.89
Rot. Bonds8

About 6-(2,2-difluoroethyl)-4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine

6-(2,2-difluoroethyl)-4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine (PubChem CID 50915093) has the molecular formula C26H27F3N8 and a molecular weight of 508.55 g/mol. Its IUPAC name is 6-(2,2-difluoroethyl)-4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(2,2-difluoroethyl)-4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine
PubChem CID50915093
Molecular FormulaC26H27F3N8
Molecular Weight508.55 g/mol
Exact Mass508.23
IUPAC Name6-(2,2-difluoroethyl)-4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2ccc(-n3cnc(C)n3)c(F)c2)nc2c1CN(CC(F)F)CC2c1ccccc1
InChIInChI=1S/C26H27F3N8/c1-3-30-25-20-13-36(14-23(28)29)12-19(17-7-5-4-6-8-17)24(20)33-26(34-25)32-18-9-10-22(21(27)11-18)37-15-31-16(2)35-37/h4-11,15,19,23H,3,12-14H2,1-2H3,(H2,30,32,33,34)
InChIKeyHKEJWOOCXNWYIG-UHFFFAOYSA-N
XLogP4.89
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-(2,2-difluoroethyl)-4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2-difluoroethyl)-4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 6-(2,2-difluoroethyl)-4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine (CID 50915093) is 6-(2,2-difluoroethyl)-4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(2,2-difluoroethyl)-4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(2,2-difluoroethyl)-4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine is CCNc1nc(Nc2ccc(-n3cnc(C)n3)c(F)c2)nc2c1CN(CC(F)F)CC2c1ccccc1.
What is the InChIKey of 6-(2,2-difluoroethyl)-4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine?
The InChIKey is HKEJWOOCXNWYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N8/c1-3-30-25-20-13-36(14-23(28)29)12-19(17-7-5-4-6-8-17)24(20)33-26(34-25)32-18-9-10-22(21(27)11-18)37-15-31-16(2)35-37/h4-11,15,19,23H,3,12-14H2,1-2H3,(H2,30,32,33,34).
What are the key properties of 6-(2,2-difluoroethyl)-4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine?
6-(2,2-difluoroethyl)-4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine has a molecular weight of 508.55 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-difluoroethyl)-4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 50915093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).