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

C36H51F6N7O — CID 170594370

IUPACN'-[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
SMILESCC.CCCc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c2nc(OCC3CC(F)C4CCCN34)nc(N(C)CCNCCC(C)C)c12
InChIInChI=1S/C34H45F6N7O.C2H6/c1-6-8-24-26-31(29(37)30(43-24)21-16-23(41)28(36)19(4)27(21)34(38,39)40)44-33(45-32(26)46(5)14-12-42-11-10-18(2)3)48-17-20-15-22(35)25-9-7-13-47(20)25;1-2/h16,18,20,22,25,42H,6-15,17,41H2,1-5H3;1-2H3
InChIKeyVOZILJUFNIYWGY-UHFFFAOYSA-N
MW711.84 g/mol
LogP7.88
Rot. Bonds13

About 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

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 (PubChem CID 170594370) has the molecular formula C36H51F6N7O and a molecular weight of 711.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[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
PubChem CID170594370
Molecular FormulaC36H51F6N7O
Molecular Weight711.84 g/mol
Exact Mass711.41
IUPAC NameN'-[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
SMILESCC.CCCc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c2nc(OCC3CC(F)C4CCCN34)nc(N(C)CCNCCC(C)C)c12
InChIInChI=1S/C34H45F6N7O.C2H6/c1-6-8-24-26-31(29(37)30(43-24)21-16-23(41)28(36)19(4)27(21)34(38,39)40)44-33(45-32(26)46(5)14-12-42-11-10-18(2)3)48-17-20-15-22(35)25-9-7-13-47(20)25;1-2/h16,18,20,22,25,42H,6-15,17,41H2,1-5H3;1-2H3
InChIKeyVOZILJUFNIYWGY-UHFFFAOYSA-N
XLogP7.88
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.84
LogP ≤ 57.88
H-Bond Donors ≤ 52
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-[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 with MolForge

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Related Compounds

US20230339981, Example 195
CID 169314951
US20230339981, Example 196
CID 169315515
US11453683, Example 422
CID 165163021
US20230339981, Example 131
CID 169315194
US20230339981, Example 194
CID 169315321
US20230339981, Example 83
CID 169315440
US11453683, Example 394
CID 156125250
Krasg12D-IN-2
CID 169450386
7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-N-[(1S,2S)-2-fluorocyclopropyl]-N-methyl-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-amine;2,2,2-trifluoroethanol
CID 177659925
US20240217982, Example 11-4
CID 165123678
US20240217982, Example 12-2
CID 170561502
US20240217982, Example 12-4
CID 170561509

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CCCc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c2nc(OCC3CC(F)C4CCCN34)nc(N(C)CCNCCC(C)C)c12.
What is the InChIKey of 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?
The InChIKey is VOZILJUFNIYWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45F6N7O.C2H6/c1-6-8-24-26-31(29(37)30(43-24)21-16-23(41)28(36)19(4)27(21)34(38,39)40)44-33(45-32(26)46(5)14-12-42-11-10-18(2)3)48-17-20-15-22(35)25-9-7-13-47(20)25;1-2/h16,18,20,22,25,42H,6-15,17,41H2,1-5H3;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 711.84 g/mol, XLogP of 7.88, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170594370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).