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

C34H47ClF7N7O — CID 170594505

IUPAC7-[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
SMILESCC.CCC.CCCc1nc(-c2c(Cl)c(N)c(F)c(F)c2C(F)(F)F)c(F)c2nc(OC)nc(NCC3CCN3)c12.FC1CC2CCCN2C1
InChIInChI=1S/C22H21ClF6N6O.C7H12FN.C3H8.C2H6/c1-3-4-9-10-18(34-21(36-2)35-20(10)32-7-8-5-6-31-8)16(26)19(33-9)11-12(22(27,28)29)14(24)15(25)17(30)13(11)23;8-6-4-7-2-1-3-9(7)5-6;1-3-2;1-2/h8,31H,3-7,30H2,1-2H3,(H,32,34,35);6-7H,1-5H2;3H2,1-2H3;1-2H3
InChIKeyZZLXRDGHXUNKPR-UHFFFAOYSA-N
MW738.24 g/mol
LogP8.73
Rot. Bonds7

About 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

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 (PubChem CID 170594505) has the molecular formula C34H47ClF7N7O and a molecular weight of 738.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID170594505
Molecular FormulaC34H47ClF7N7O
Molecular Weight738.24 g/mol
Exact Mass737.34
IUPAC Name7-[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
SMILESCC.CCC.CCCc1nc(-c2c(Cl)c(N)c(F)c(F)c2C(F)(F)F)c(F)c2nc(OC)nc(NCC3CCN3)c12.FC1CC2CCCN2C1
InChIInChI=1S/C22H21ClF6N6O.C7H12FN.C3H8.C2H6/c1-3-4-9-10-18(34-21(36-2)35-20(10)32-7-8-5-6-31-8)16(26)19(33-9)11-12(22(27,28)29)14(24)15(25)17(30)13(11)23;8-6-4-7-2-1-3-9(7)5-6;1-3-2;1-2/h8,31H,3-7,30H2,1-2H3,(H,32,34,35);6-7H,1-5H2;3H2,1-2H3;1-2H3
InChIKeyZZLXRDGHXUNKPR-UHFFFAOYSA-N
XLogP8.73
TPSA101.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.24
LogP ≤ 58.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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;6-methylidene-1,2,3,5,7,8-hexahydropyrrolizine
CID 164875974
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
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
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
N'-[7-[(1Z,3Z,5Z)-3-amino-2-chloro-4,5,7,7,7-pentafluorohepta-1,3,5-trienyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N,N'-dimethylethane-1,2-diamine;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methylbutane
CID 170595337
3-Chloro-5-[6-fluoro-12-[fluoro-(1-fluoropropylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-4-(trifluoromethyl)aniline;ethane
CID 176661163
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
3-Chloro-5-[6-fluoro-12-[fluoro-(1-fluoropropylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-4-(trifluoromethyl)aniline
CID 176661164
5-chloro-4-[6,8-difluoro-2-methoxy-4-(3-methylpiperazin-1-yl)quinazolin-7-yl]-1-fluoronaphthalen-2-amine;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 166080648

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CCC.CCCc1nc(-c2c(Cl)c(N)c(F)c(F)c2C(F)(F)F)c(F)c2nc(OC)nc(NCC3CCN3)c12.FC1CC2CCCN2C1.
What is the InChIKey of 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?
The InChIKey is ZZLXRDGHXUNKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF6N6O.C7H12FN.C3H8.C2H6/c1-3-4-9-10-18(34-21(36-2)35-20(10)32-7-8-5-6-31-8)16(26)19(33-9)11-12(22(27,28)29)14(24)15(25)17(30)13(11)23;8-6-4-7-2-1-3-9(7)5-6;1-3-2;1-2/h8,31H,3-7,30H2,1-2H3,(H,32,34,35);6-7H,1-5H2;3H2,1-2H3;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 738.24 g/mol, XLogP of 8.73, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170594505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).