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

C26H27F3N8 — CID 50915092

IUPAC6-(2,2-difluoroethyl)-4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2ccc(-n3ncnc3C)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)34-26(35-25)33-18-9-10-22(21(27)11-18)37-16(2)31-15-32-37/h4-11,15,19,23H,3,12-14H2,1-2H3,(H2,30,33,34,35)
InChIKeyYLCLSXXQBMJEJY-UHFFFAOYSA-N
MW508.55 g/mol
LogP4.89
Rot. Bonds8

About 6-(2,2-difluoroethyl)-4-N-ethyl-2-N-[3-fluoro-4-(5-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-(5-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine (PubChem CID 50915092) 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-(5-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-(5-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine
PubChem CID50915092
Molecular FormulaC26H27F3N8
Molecular Weight508.55 g/mol
Exact Mass508.23
IUPAC Name6-(2,2-difluoroethyl)-4-N-ethyl-2-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2ccc(-n3ncnc3C)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)34-26(35-25)33-18-9-10-22(21(27)11-18)37-16(2)31-15-32-37/h4-11,15,19,23H,3,12-14H2,1-2H3,(H2,30,33,34,35)
InChIKeyYLCLSXXQBMJEJY-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-(5-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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Launch Full Analysis

Related Compounds

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CID 46398830
1[2(3Fluorophenyl)5H,6H,7H,8Hpyrazolo[3,2b]quinazolin9yl]piperazine (Inh 6)
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CID 134813913
(R)-3-(6-(1-(4-fluorophenyl)-2-methylpropylamino)pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 44159001
5-fluoro-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
CID 155532244
4-(1-ethyl-3-pyridin-3-yl-pyrazol-4-yl)-~{N}-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 142395406
N-(2,2-diphenylethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 3228693
N-[3-(dimethylamino)propyl]-N-[4-{2-(4-fluorophenyl)-6-(trifluoromethyl)-pyrazolo[1,5-a]pyridin-3-yl}pyrimidin-2-yl]amine
CID 10115337
4-(6-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl)-N-(4-(4-methylpiperazin-1-yl)phenyl)pyrimidin-2-amine
CID 10238877
5-phenyl-N-(pyridin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066387
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CID 44374706

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-difluoroethyl)-4-N-ethyl-2-N-[3-fluoro-4-(5-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-(5-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine (CID 50915092) is 6-(2,2-difluoroethyl)-4-N-ethyl-2-N-[3-fluoro-4-(5-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-(5-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-(5-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(-n3ncnc3C)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-(5-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 YLCLSXXQBMJEJY-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)34-26(35-25)33-18-9-10-22(21(27)11-18)37-16(2)31-15-32-37/h4-11,15,19,23H,3,12-14H2,1-2H3,(H2,30,33,34,35).
What are the key properties of 6-(2,2-difluoroethyl)-4-N-ethyl-2-N-[3-fluoro-4-(5-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-(5-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-(5-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 50915092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).