4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[2-fluoro-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine

C26H34F4N6O — CID 163222719

IUPAC4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[2-fluoro-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine
SMILESCN1CCCC1.COc1nc2c(c(N3CC4CCC(C3)N4)n1)CCN(c1c(F)cccc1C(F)(F)F)C2
InChIInChI=1S/C21H23F4N5O.C5H11N/c1-31-20-27-17-11-29(18-15(21(23,24)25)3-2-4-16(18)22)8-7-14(17)19(28-20)30-9-12-5-6-13(10-30)26-12;1-6-4-2-3-5-6/h2-4,12-13,26H,5-11H2,1H3;2-5H2,1H3
InChIKeyUVMIBJHXDXQNFX-UHFFFAOYSA-N
MW522.59 g/mol
LogP3.86
Rot. Bonds3

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[2-fluoro-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[2-fluoro-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine (PubChem CID 163222719) has the molecular formula C26H34F4N6O and a molecular weight of 522.59 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[2-fluoro-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine.

Molecular Properties

Compound Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[2-fluoro-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine
PubChem CID163222719
Molecular FormulaC26H34F4N6O
Molecular Weight522.59 g/mol
Exact Mass522.27
IUPAC Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[2-fluoro-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine
SMILESCN1CCCC1.COc1nc2c(c(N3CC4CCC(C3)N4)n1)CCN(c1c(F)cccc1C(F)(F)F)C2
InChIInChI=1S/C21H23F4N5O.C5H11N/c1-31-20-27-17-11-29(18-15(21(23,24)25)3-2-4-16(18)22)8-7-14(17)19(28-20)30-9-12-5-6-13(10-30)26-12;1-6-4-2-3-5-6/h2-4,12-13,26H,5-11H2,1H3;2-5H2,1H3
InChIKeyUVMIBJHXDXQNFX-UHFFFAOYSA-N
XLogP3.86
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[2-fluoro-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine 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

N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4-(o-tolyl)piperazine-1-carboxamide
CID 73669552
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-3,4-dihydroquinoline-1(2H)-carboxamide
CID 73669895
US11542240, Formula number XLVIII
CID 147507445
N,N-dimethyl-4-[4-(2-methylphenyl)piperazin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine
CID 56750796
2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydroquinazolin-4-amine
CID 6494419
N-Benzyl-2-(4-methylpiperazin-1-YL)-4-(pyrrolidin-1-YL)-5H,6H,7H,8H-pyrido[4,3-D]pyrimidine-6-carboxamide
CID 46072763
4-(4-{[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine
CID 72916033
(9S)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 121352119
3-Methyl-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 121359216
1-[4-[(1-Ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1,3-dimethyl-3-[2-(trifluoromethyl)phenyl]guanidine
CID 122461396
1-Cyclopentyl-1-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]guanidine
CID 122461418
CID 122461547
CID 122461547

Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[2-fluoro-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine?
The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[2-fluoro-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine (CID 163222719) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[2-fluoro-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine.
What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[2-fluoro-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine?
The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[2-fluoro-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine is CN1CCCC1.COc1nc2c(c(N3CC4CCC(C3)N4)n1)CCN(c1c(F)cccc1C(F)(F)F)C2.
What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[2-fluoro-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine?
The InChIKey is UVMIBJHXDXQNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N5O.C5H11N/c1-31-20-27-17-11-29(18-15(21(23,24)25)3-2-4-16(18)22)8-7-14(17)19(28-20)30-9-12-5-6-13(10-30)26-12;1-6-4-2-3-5-6/h2-4,12-13,26H,5-11H2,1H3;2-5H2,1H3.
What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[2-fluoro-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine?
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[2-fluoro-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine has a molecular weight of 522.59 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[2-fluoro-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine is sourced from PubChem (CID 163222719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).