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

C38H61F5N6O — CID 170594487

IUPACethane;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
SMILESCC.CCC.CCCNCCC(C)C.CCCc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c2nc(OCC3CCCN3C)nc(C)c12
InChIInChI=1S/C25H28F5N5O.C8H19N.C3H8.C2H6/c1-5-7-17-18-13(3)32-24(36-11-14-8-6-9-35(14)4)34-23(18)21(27)22(33-17)15-10-16(31)20(26)12(2)19(15)25(28,29)30;1-4-6-9-7-5-8(2)3;1-3-2;1-2/h10,14H,5-9,11,31H2,1-4H3;8-9H,4-7H2,1-3H3;3H2,1-2H3;1-2H3
InChIKeyHYHVCTDEXNPAFC-UHFFFAOYSA-N
MW712.94 g/mol
LogP10.09
Rot. Bonds11

About 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

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 (PubChem CID 170594487) has the molecular formula C38H61F5N6O and a molecular weight of 712.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID170594487
Molecular FormulaC38H61F5N6O
Molecular Weight712.94 g/mol
Exact Mass712.48
IUPAC Nameethane;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
SMILESCC.CCC.CCCNCCC(C)C.CCCc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c2nc(OCC3CCCN3C)nc(C)c12
InChIInChI=1S/C25H28F5N5O.C8H19N.C3H8.C2H6/c1-5-7-17-18-13(3)32-24(36-11-14-8-6-9-35(14)4)34-23(18)21(27)22(33-17)15-10-16(31)20(26)12(2)19(15)25(28,29)30;1-4-6-9-7-5-8(2)3;1-3-2;1-2/h10,14H,5-9,11,31H2,1-4H3;8-9H,4-7H2,1-3H3;3H2,1-2H3;1-2H3
InChIKeyHYHVCTDEXNPAFC-UHFFFAOYSA-N
XLogP10.09
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.94
LogP ≤ 510.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

KRAS inhibitor-20
CID 146389610
CID 162371030
CID 162371030
WO2025049274, Example 26
CID 177858532
7-[2-fluoro-6-[2-(methoxymethyl)pyrrolidin-1-yl]phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine
CID 15982181
7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 15982187
7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine
CID 15982188
7-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine
CID 57607008
[(2S)-1-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanol
CID 57607022
[1-[2-[2-Amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanol
CID 69019759
[1-[2-[2-Amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl 2,2,2-trifluoroacetate
CID 87566213
2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(trifluoromethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 134326663
2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[8-(trifluoromethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 134326664

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CCC.CCCNCCC(C)C.CCCc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c2nc(OCC3CCCN3C)nc(C)c12.
What is the InChIKey of 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?
The InChIKey is HYHVCTDEXNPAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F5N5O.C8H19N.C3H8.C2H6/c1-5-7-17-18-13(3)32-24(36-11-14-8-6-9-35(14)4)34-23(18)21(27)22(33-17)15-10-16(31)20(26)12(2)19(15)25(28,29)30;1-4-6-9-7-5-8(2)3;1-3-2;1-2/h10,14H,5-9,11,31H2,1-4H3;8-9H,4-7H2,1-3H3;3H2,1-2H3;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 712.94 g/mol, XLogP of 10.09, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170594487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).