6-chloro-N-[1-[3-(1,1-difluoro-2-methyl-2-triethylsilyloxypropyl)-2-fluorophenyl]ethyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine

C26H34ClF3N4OSi — CID 174191198

IUPAC6-chloro-N-[1-[3-(1,1-difluoro-2-methyl-2-triethylsilyloxypropyl)-2-fluorophenyl]ethyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine
SMILESCC[Si](CC)(CC)OC(C)(C)C(F)(F)c1cccc(C(C)Nc2nc(C)nc3cnc(Cl)cc23)c1F
InChIInChI=1S/C26H34ClF3N4OSi/c1-8-36(9-2,10-3)35-25(6,7)26(29,30)20-13-11-12-18(23(20)28)16(4)32-24-19-14-22(27)31-15-21(19)33-17(5)34-24/h11-16H,8-10H2,1-7H3,(H,32,33,34)
InChIKeyPHBPJRXUYFGCDX-UHFFFAOYSA-N
MW539.12 g/mol
LogP8.19
Rot. Bonds10

About 6-chloro-N-[1-[3-(1,1-difluoro-2-methyl-2-triethylsilyloxypropyl)-2-fluorophenyl]ethyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine

6-chloro-N-[1-[3-(1,1-difluoro-2-methyl-2-triethylsilyloxypropyl)-2-fluorophenyl]ethyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine (PubChem CID 174191198) has the molecular formula C26H34ClF3N4OSi and a molecular weight of 539.12 g/mol. Its IUPAC name is 6-chloro-N-[1-[3-(1,1-difluoro-2-methyl-2-triethylsilyloxypropyl)-2-fluorophenyl]ethyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[1-[3-(1,1-difluoro-2-methyl-2-triethylsilyloxypropyl)-2-fluorophenyl]ethyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine
PubChem CID174191198
Molecular FormulaC26H34ClF3N4OSi
Molecular Weight539.12 g/mol
Exact Mass538.21
IUPAC Name6-chloro-N-[1-[3-(1,1-difluoro-2-methyl-2-triethylsilyloxypropyl)-2-fluorophenyl]ethyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine
SMILESCC[Si](CC)(CC)OC(C)(C)C(F)(F)c1cccc(C(C)Nc2nc(C)nc3cnc(Cl)cc23)c1F
InChIInChI=1S/C26H34ClF3N4OSi/c1-8-36(9-2,10-3)35-25(6,7)26(29,30)20-13-11-12-18(23(20)28)16(4)32-24-19-14-22(27)31-15-21(19)33-17(5)34-24/h11-16H,8-10H2,1-7H3,(H,32,33,34)
InChIKeyPHBPJRXUYFGCDX-UHFFFAOYSA-N
XLogP8.19
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.12
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol
CID 166073257
N-[(1R)-1-[3-(1,1-difluoro-2-methyl-2-triethylsilyloxypropyl)-2-fluorophenyl]ethyl]-6-dimethylphosphoryl-8-[(4-methoxyphenyl)methoxy]-2-methylpyrido[3,4-d]pyrimidin-4-amine
CID 166073163
1-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-3-methylbutan-2-one
CID 166073259
2-[3-[(1R)-1-[(6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol
CID 166057864
6-bromo-7-N-ethyl-4-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylquinazoline-4,7-diamine
CID 167166320
1-[3-[1-[(6-diethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol
CID 174191061
N-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine
CID 175527158
(2R)-2-cyclopropyl-1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methyl-6-(1-oxo-1λ5-phospholan-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]propan-2-ol
CID 171513059
1-[4-[4-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
CID 175335421
1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[[2-methyl-6-(oxolan-3-ylsulfonyl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol
CID 171084974
2-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1-cyclopropyl-2,2-difluoroethanone
CID 171513064
8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-1,3,6-trimethylimidazo[4,5-g]quinazolin-2-one
CID 156548291

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-[3-(1,1-difluoro-2-methyl-2-triethylsilyloxypropyl)-2-fluorophenyl]ethyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[1-[3-(1,1-difluoro-2-methyl-2-triethylsilyloxypropyl)-2-fluorophenyl]ethyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine (CID 174191198) is 6-chloro-N-[1-[3-(1,1-difluoro-2-methyl-2-triethylsilyloxypropyl)-2-fluorophenyl]ethyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[1-[3-(1,1-difluoro-2-methyl-2-triethylsilyloxypropyl)-2-fluorophenyl]ethyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[1-[3-(1,1-difluoro-2-methyl-2-triethylsilyloxypropyl)-2-fluorophenyl]ethyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine is CC[Si](CC)(CC)OC(C)(C)C(F)(F)c1cccc(C(C)Nc2nc(C)nc3cnc(Cl)cc23)c1F.
What is the InChIKey of 6-chloro-N-[1-[3-(1,1-difluoro-2-methyl-2-triethylsilyloxypropyl)-2-fluorophenyl]ethyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is PHBPJRXUYFGCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClF3N4OSi/c1-8-36(9-2,10-3)35-25(6,7)26(29,30)20-13-11-12-18(23(20)28)16(4)32-24-19-14-22(27)31-15-21(19)33-17(5)34-24/h11-16H,8-10H2,1-7H3,(H,32,33,34).
What are the key properties of 6-chloro-N-[1-[3-(1,1-difluoro-2-methyl-2-triethylsilyloxypropyl)-2-fluorophenyl]ethyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine?
6-chloro-N-[1-[3-(1,1-difluoro-2-methyl-2-triethylsilyloxypropyl)-2-fluorophenyl]ethyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 539.12 g/mol, XLogP of 8.19, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-[3-(1,1-difluoro-2-methyl-2-triethylsilyloxypropyl)-2-fluorophenyl]ethyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 174191198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).