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

C35H51F6N7O — CID 170595323

IUPAC7-[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
SMILESCC.CCC(c1nc(-c2cc(N)c(C)c(C)c2C(F)(F)F)c(F)c2nc(OC)nc(N)c12)C(C)CCCCN.FC1CC2CC(F)CN2C1
InChIInChI=1S/C26H34F4N6O.C7H11F2N.C2H6/c1-6-15(12(2)9-7-8-10-31)21-18-23(35-25(37-5)36-24(18)33)20(27)22(34-21)16-11-17(32)13(3)14(4)19(16)26(28,29)30;8-5-1-7-2-6(9)4-10(7)3-5;1-2/h11-12,15H,6-10,31-32H2,1-5H3,(H2,33,35,36);5-7H,1-4H2;1-2H3
InChIKeyIFEBKWVNNUCFSZ-UHFFFAOYSA-N
MW699.83 g/mol
LogP8.07
Rot. Bonds9

About 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

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 (PubChem CID 170595323) has the molecular formula C35H51F6N7O and a molecular weight of 699.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID170595323
Molecular FormulaC35H51F6N7O
Molecular Weight699.83 g/mol
Exact Mass699.41
IUPAC Name7-[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
SMILESCC.CCC(c1nc(-c2cc(N)c(C)c(C)c2C(F)(F)F)c(F)c2nc(OC)nc(N)c12)C(C)CCCCN.FC1CC2CC(F)CN2C1
InChIInChI=1S/C26H34F4N6O.C7H11F2N.C2H6/c1-6-15(12(2)9-7-8-10-31)21-18-23(35-25(37-5)36-24(18)33)20(27)22(34-21)16-11-17(32)13(3)14(4)19(16)26(28,29)30;8-5-1-7-2-6(9)4-10(7)3-5;1-2/h11-12,15H,6-10,31-32H2,1-5H3,(H2,33,35,36);5-7H,1-4H2;1-2H3
InChIKeyIFEBKWVNNUCFSZ-UHFFFAOYSA-N
XLogP8.07
TPSA129.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.83
LogP ≤ 58.07
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 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 with MolForge

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Related Compounds

US12053473, Example I-288
CID 135176600
WO2025049274, Example 10
CID 176919418
WO2025049274, Example 1
CID 176919443
WO2025049274, Example 16
CID 176919548
WO2025049274, Example 7
CID 176919553
WO2025049274, Example 18
CID 176919694
WO2025049274, Example 3
CID 176919810
6-methyl-2-N-(4-methyl-7,8,9,10-tetrahydrobenzo[h]quinazolin-2-yl)-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 172451314
1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 126462813
WO2025049274, Example 2
CID 177858516
WO2025049274, Example 4
CID 177858517
WO2025049274, Example 6
CID 177858518

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CCC(c1nc(-c2cc(N)c(C)c(C)c2C(F)(F)F)c(F)c2nc(OC)nc(N)c12)C(C)CCCCN.FC1CC2CC(F)CN2C1.
What is the InChIKey of 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?
The InChIKey is IFEBKWVNNUCFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F4N6O.C7H11F2N.C2H6/c1-6-15(12(2)9-7-8-10-31)21-18-23(35-25(37-5)36-24(18)33)20(27)22(34-21)16-11-17(32)13(3)14(4)19(16)26(28,29)30;8-5-1-7-2-6(9)4-10(7)3-5;1-2/h11-12,15H,6-10,31-32H2,1-5H3,(H2,33,35,36);5-7H,1-4H2;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 699.83 g/mol, XLogP of 8.07, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170595323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).