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

C31H47ClF6N6O — CID 170594239

IUPACN'-[7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine;ethane;2-methylbutane;propane
SMILESCC.CCC.CCC(C)C.CCCc1nc(-c2c(Cl)c(N)c(F)c(F)c2C(F)(F)F)c(F)c2nc(OC)nc(NCCNC)c12
InChIInChI=1S/C21H21ClF6N6O.C5H12.C3H8.C2H6/c1-4-5-8-9-17(33-20(35-3)34-19(9)31-7-6-30-2)15(25)18(32-8)10-11(21(26,27)28)13(23)14(24)16(29)12(10)22;1-4-5(2)3;1-3-2;1-2/h30H,4-7,29H2,1-3H3,(H,31,33,34);5H,4H2,1-3H3;3H2,1-2H3;1-2H3
InChIKeyVTEFJQDVMJLQQU-UHFFFAOYSA-N
MW669.20 g/mol
LogP9.45
Rot. Bonds9

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

N'-[7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine;ethane;2-methylbutane;propane (PubChem CID 170594239) has the molecular formula C31H47ClF6N6O and a molecular weight of 669.20 g/mol. Its IUPAC name is N'-[7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine;ethane;2-methylbutane;propane.

Molecular Properties

Compound NameN'-[7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine;ethane;2-methylbutane;propane
PubChem CID170594239
Molecular FormulaC31H47ClF6N6O
Molecular Weight669.20 g/mol
Exact Mass668.34
IUPAC NameN'-[7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine;ethane;2-methylbutane;propane
SMILESCC.CCC.CCC(C)C.CCCc1nc(-c2c(Cl)c(N)c(F)c(F)c2C(F)(F)F)c(F)c2nc(OC)nc(NCCNC)c12
InChIInChI=1S/C21H21ClF6N6O.C5H12.C3H8.C2H6/c1-4-5-8-9-17(33-20(35-3)34-19(9)31-7-6-30-2)15(25)18(32-8)10-11(21(26,27)28)13(23)14(24)16(29)12(10)22;1-4-5(2)3;1-3-2;1-2/h30H,4-7,29H2,1-3H3,(H,31,33,34);5H,4H2,1-3H3;3H2,1-2H3;1-2H3
InChIKeyVTEFJQDVMJLQQU-UHFFFAOYSA-N
XLogP9.45
TPSA97.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.20
LogP ≤ 59.45
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'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-Chloro-5,6-difluoro-3-[8-fluoro-2-methoxy-4-(2-propan-2-ylpiperazin-1-yl)-5-propylpyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline
CID 170423920
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
azepan-4-ylmethanol;2-chloro-5-(9-ethyl-13-fluoro-16-methoxy-8-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-N,3-dimethyl-4-(trifluoromethyl)aniline;ethane
CID 170594725
7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-N-[2-(3-methylbutylamino)ethyl]-5-propylpyrido[4,3-d]pyrimidine-2,4-diamine;butane;ethane;methanol
CID 177041518
(3S,4S)-3-N-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-methoxy-4-methylquinazolin-5-yl]-4-N,2,3-trimethylhexane-3,4-diamine
CID 164875975
N'-[7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine
CID 170594240
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
CID 170594506
2-chloro-5-(9-ethyl-13-fluoro-16-methoxy-8-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-N,3-dimethyl-4-(trifluoromethyl)aniline
CID 170594726
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
7-[5-Amino-4-chloro-3-methyl-2-(trifluoromethyl)phenyl]-5-ethynyl-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-amine
CID 170594924
N'-[7-(5-amino-2-chloro-4,6-difluoro-3-methylphenyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-(3-methylbutyl)ethane-1,2-diamine
CID 170595315
7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-N-[2-(3-methylbutylamino)ethyl]-5-propylpyrido[4,3-d]pyrimidine-2,4-diamine
CID 177041519

Frequently Asked Questions

What is the IUPAC name of N'-[7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine;ethane;2-methylbutane;propane?
The IUPAC name of N'-[7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine;ethane;2-methylbutane;propane (CID 170594239) is N'-[7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine;ethane;2-methylbutane;propane.
What is the SMILES notation for N'-[7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine;ethane;2-methylbutane;propane?
The canonical SMILES for N'-[7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine;ethane;2-methylbutane;propane is CC.CCC.CCC(C)C.CCCc1nc(-c2c(Cl)c(N)c(F)c(F)c2C(F)(F)F)c(F)c2nc(OC)nc(NCCNC)c12.
What is the InChIKey of N'-[7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine;ethane;2-methylbutane;propane?
The InChIKey is VTEFJQDVMJLQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF6N6O.C5H12.C3H8.C2H6/c1-4-5-8-9-17(33-20(35-3)34-19(9)31-7-6-30-2)15(25)18(32-8)10-11(21(26,27)28)13(23)14(24)16(29)12(10)22;1-4-5(2)3;1-3-2;1-2/h30H,4-7,29H2,1-3H3,(H,31,33,34);5H,4H2,1-3H3;3H2,1-2H3;1-2H3.
What are the key properties of N'-[7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine;ethane;2-methylbutane;propane?
N'-[7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine;ethane;2-methylbutane;propane has a molecular weight of 669.20 g/mol, XLogP of 9.45, 9 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-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine;ethane;2-methylbutane;propane is sourced from PubChem (CID 170594239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).