N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-1-yl)-8-(4-fluorophenyl)-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine

C27H25ClF3N7O3S — CID 58075274

IUPACN-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-1-yl)-8-(4-fluorophenyl)-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
SMILESCOc1cc(Nc2nc3c(c(N4CC(F)(F)C4)n2)CN(S(C)(=O)=O)CC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C27H25ClF3N7O3S/c1-41-22-9-18(7-8-21(22)36-12-23(28)32-15-36)33-26-34-24-19(16-3-5-17(29)6-4-16)10-38(42(2,39)40)11-20(24)25(35-26)37-13-27(30,31)14-37/h3-9,12,15,19H,10-11,13-14H2,1-2H3,(H,33,34,35)
InChIKeyKIFNVZBXEULZGB-UHFFFAOYSA-N
MW620.06 g/mol
LogP4.57
Rot. Bonds7

About N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-1-yl)-8-(4-fluorophenyl)-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine

N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-1-yl)-8-(4-fluorophenyl)-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (PubChem CID 58075274) has the molecular formula C27H25ClF3N7O3S and a molecular weight of 620.06 g/mol. Its IUPAC name is N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-1-yl)-8-(4-fluorophenyl)-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-1-yl)-8-(4-fluorophenyl)-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
PubChem CID58075274
Molecular FormulaC27H25ClF3N7O3S
Molecular Weight620.06 g/mol
Exact Mass619.14
IUPAC NameN-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-1-yl)-8-(4-fluorophenyl)-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
SMILESCOc1cc(Nc2nc3c(c(N4CC(F)(F)C4)n2)CN(S(C)(=O)=O)CC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C27H25ClF3N7O3S/c1-41-22-9-18(7-8-21(22)36-12-23(28)32-15-36)33-26-34-24-19(16-3-5-17(29)6-4-16)10-38(42(2,39)40)11-20(24)25(35-26)37-13-27(30,31)14-37/h3-9,12,15,19H,10-11,13-14H2,1-2H3,(H,33,34,35)
InChIKeyKIFNVZBXEULZGB-UHFFFAOYSA-N
XLogP4.57
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.06
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-1-yl)-8-(4-fluorophenyl)-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine with MolForge

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Related Compounds

N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine
CID 44194062
5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 45381983
2-(4-benzyl-2-(3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenylamino)-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl)ethanol
CID 46199584
(7S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine
CID 58075399
(7S)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-7-phenyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118238206
5-chloro-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-methylsulfonylindol-3-yl)pyrimidin-2-amine
CID 150911412
N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-phenylquinazolin-2-amine
CID 72724868
N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-8-pyridin-3-ylquinazolin-2-amine
CID 72724869
2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-9-phenyl-7H-pyrimido[4,5-c]azepine-2,4-diamine
CID 127029070
2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N,4-N-dimethyl-9-phenyl-7H-pyrimido[4,5-c]azepine-2,4-diamine
CID 127029071
2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N,4-N-dimethyl-9-phenyl-8,9-dihydro-7H-pyrimido[4,5-c]azepine-2,4-diamine
CID 127029072
2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N,4-N-dimethyl-9-phenyl-7,9-dihydrooxepino[3,4-d]pyrimidine-2,4-diamine
CID 127029350

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-1-yl)-8-(4-fluorophenyl)-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The IUPAC name of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-1-yl)-8-(4-fluorophenyl)-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (CID 58075274) is N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-1-yl)-8-(4-fluorophenyl)-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-1-yl)-8-(4-fluorophenyl)-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The canonical SMILES for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-1-yl)-8-(4-fluorophenyl)-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is COc1cc(Nc2nc3c(c(N4CC(F)(F)C4)n2)CN(S(C)(=O)=O)CC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1.
What is the InChIKey of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-1-yl)-8-(4-fluorophenyl)-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The InChIKey is KIFNVZBXEULZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N7O3S/c1-41-22-9-18(7-8-21(22)36-12-23(28)32-15-36)33-26-34-24-19(16-3-5-17(29)6-4-16)10-38(42(2,39)40)11-20(24)25(35-26)37-13-27(30,31)14-37/h3-9,12,15,19H,10-11,13-14H2,1-2H3,(H,33,34,35).
What are the key properties of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-1-yl)-8-(4-fluorophenyl)-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-1-yl)-8-(4-fluorophenyl)-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine has a molecular weight of 620.06 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,3-difluoroazetidin-1-yl)-8-(4-fluorophenyl)-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 58075274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).