N'-[7-[3-amino-2,4-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine

C25H30F6N6O — CID 170594781

IUPACN'-[7-[3-amino-2,4-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine
SMILESCCCc1nc(-c2c(C(F)(F)F)cc(F)c(N)c2F)c(F)c2nc(OC)nc(NCCNCCC(C)C)c12
InChIInChI=1S/C25H30F6N6O/c1-5-6-15-17-22(36-24(38-4)37-23(17)34-10-9-33-8-7-12(2)3)19(28)21(35-15)16-13(25(29,30)31)11-14(26)20(32)18(16)27/h11-12,33H,5-10,32H2,1-4H3,(H,34,36,37)
InChIKeyAQIHNSXZTLOVKB-UHFFFAOYSA-N
MW544.54 g/mol
LogP5.72
Rot. Bonds11

About N'-[7-[3-amino-2,4-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine

N'-[7-[3-amino-2,4-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine (PubChem CID 170594781) has the molecular formula C25H30F6N6O and a molecular weight of 544.54 g/mol. Its IUPAC name is N'-[7-[3-amino-2,4-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[7-[3-amino-2,4-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine
PubChem CID170594781
Molecular FormulaC25H30F6N6O
Molecular Weight544.54 g/mol
Exact Mass544.24
IUPAC NameN'-[7-[3-amino-2,4-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine
SMILESCCCc1nc(-c2c(C(F)(F)F)cc(F)c(N)c2F)c(F)c2nc(OC)nc(NCCNCCC(C)C)c12
InChIInChI=1S/C25H30F6N6O/c1-5-6-15-17-22(36-24(38-4)37-23(17)34-10-9-33-8-7-12(2)3)19(28)21(35-15)16-13(25(29,30)31)11-14(26)20(32)18(16)27/h11-12,33H,5-10,32H2,1-4H3,(H,34,36,37)
InChIKeyAQIHNSXZTLOVKB-UHFFFAOYSA-N
XLogP5.72
TPSA97.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.54
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N'-[7-[3-amino-2,4-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine with MolForge

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Related Compounds

4-N-methyl-6-propyl-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 15982447
7-(2-fluoro-6-trifluoromethyl-phenyl)-N4-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine
CID 15982968
4-N,6-dimethyl-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 15983474
4-N-methyl-7-[2-pyrrolidin-1-yl-6-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 57607037
US10927111, Example 1
CID 155253598
US10927111, Example 3
CID 155253621
US10927111, Example 2
CID 155253639
US10927111, Example 17
CID 155253683
6-[(2-Naphthylamino)methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
CID 457745
4-Piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]quinazoline
CID 3233915
2-piperazin-1-yl-N-(4-propan-2-ylphenyl)quinazolin-4-amine
CID 122187401
4-N-butyl-6-[[2-[(dimethylamino)methyl]phenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
CID 166632732

Frequently Asked Questions

What is the IUPAC name of N'-[7-[3-amino-2,4-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine?
The IUPAC name of N'-[7-[3-amino-2,4-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine (CID 170594781) is N'-[7-[3-amino-2,4-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[7-[3-amino-2,4-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine?
The canonical SMILES for N'-[7-[3-amino-2,4-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine is CCCc1nc(-c2c(C(F)(F)F)cc(F)c(N)c2F)c(F)c2nc(OC)nc(NCCNCCC(C)C)c12.
What is the InChIKey of N'-[7-[3-amino-2,4-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine?
The InChIKey is AQIHNSXZTLOVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F6N6O/c1-5-6-15-17-22(36-24(38-4)37-23(17)34-10-9-33-8-7-12(2)3)19(28)21(35-15)16-13(25(29,30)31)11-14(26)20(32)18(16)27/h11-12,33H,5-10,32H2,1-4H3,(H,34,36,37).
What are the key properties of N'-[7-[3-amino-2,4-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine?
N'-[7-[3-amino-2,4-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine has a molecular weight of 544.54 g/mol, XLogP of 5.72, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-[3-amino-2,4-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine is sourced from PubChem (CID 170594781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).