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;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C34H48F7N7O — CID 170594780

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;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCC.CCCc1nc(-c2c(C(F)(F)F)cc(F)c(N)c2F)c(F)c2nc(OC)nc(NCCNCCC(C)C)c12.FC1CC2CCCN2C1
InChIInChI=1S/C25H30F6N6O.C7H12FN.C2H6/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;8-6-4-7-2-1-3-9(7)5-6;1-2/h11-12,33H,5-10,32H2,1-4H3,(H,34,36,37);6-7H,1-5H2;1-2H3
InChIKeyJOYRSFSLVVTUSR-UHFFFAOYSA-N
MW703.79 g/mol
LogP7.94
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;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

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;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 170594780) has the molecular formula C34H48F7N7O and a molecular weight of 703.79 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;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

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;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
PubChem CID170594780
Molecular FormulaC34H48F7N7O
Molecular Weight703.79 g/mol
Exact Mass703.38
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;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCC.CCCc1nc(-c2c(C(F)(F)F)cc(F)c(N)c2F)c(F)c2nc(OC)nc(NCCNCCC(C)C)c12.FC1CC2CCCN2C1
InChIInChI=1S/C25H30F6N6O.C7H12FN.C2H6/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;8-6-4-7-2-1-3-9(7)5-6;1-2/h11-12,33H,5-10,32H2,1-4H3,(H,34,36,37);6-7H,1-5H2;1-2H3
InChIKeyJOYRSFSLVVTUSR-UHFFFAOYSA-N
XLogP7.94
TPSA101.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.79
LogP ≤ 57.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine with MolForge

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Related Compounds

6-[(2S)-2-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline
CID 67469330
6-(6-chloro-8-fluoro-2-methoxy-4,5-dimethylquinazolin-7-yl)-5-(1,1-difluoroethyl)-4-methylpyridin-2-amine;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine;(2R)-2-methyl-N-pentan-3-ylbutan-1-amine
CID 164875835
3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline
CID 166069170
ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 169255479
4-Cyclopropyl-6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-methoxyquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 169997881
6-[4-(3,8-Diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-methoxyquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 170006131
4-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-7-(2-propan-2-ylphenyl)pyrido[4,3-d]pyrimidine-2,4-diamine
CID 170320742
4-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine
CID 170448333
N'-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-2-[(1-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl)methoxy]-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine;ethane
CID 170594370
ethane;2-fluoro-5-[8-fluoro-4-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-5-propylpyrido[4,3-d]pyrimidin-7-yl]-3-methyl-4-(trifluoromethyl)aniline;3-methyl-N-propylbutan-1-amine;propane
CID 170594487
7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-N-(azetidin-2-ylmethyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-amine;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;propane
CID 170594505
7-[5-amino-3,4-dimethyl-2-(trifluoromethyl)phenyl]-5-(8-amino-4-methyloctan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-amine;2,6-difluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;ethane
CID 170595323

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;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
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;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 170594780) 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;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.
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;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
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;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is CC.CCCc1nc(-c2c(C(F)(F)F)cc(F)c(N)c2F)c(F)c2nc(OC)nc(NCCNCCC(C)C)c12.FC1CC2CCCN2C1.
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;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The InChIKey is JOYRSFSLVVTUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F6N6O.C7H12FN.C2H6/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;8-6-4-7-2-1-3-9(7)5-6;1-2/h11-12,33H,5-10,32H2,1-4H3,(H,34,36,37);6-7H,1-5H2;1-2H3.
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;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
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;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 703.79 g/mol, XLogP of 7.94, 11 rotatable bonds, 3 hydrogen bond donors, and 8 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;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 170594780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).