methyl 5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(4-methyl-5-oxotetrazol-1-yl)benzoate

C25H34FN9O3 — CID 53239614

IUPACmethyl 5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(4-methyl-5-oxotetrazol-1-yl)benzoate
SMILESCOC(=O)c1cc(Nc2ncc(F)c(NC3CC(C)(C)N(C)C(C)(C)C3)n2)cc(-n2nnn(C)c2=O)c1C
InChIInChI=1S/C25H34FN9O3/c1-14-17(21(36)38-8)9-15(10-19(14)35-23(37)33(6)31-32-35)29-22-27-13-18(26)20(30-22)28-16-11-24(2,3)34(7)25(4,5)12-16/h9-10,13,16H,11-12H2,1-8H3,(H2,27,28,29,30)
InChIKeyHVZYQYSQBVXEHI-UHFFFAOYSA-N
MW527.61 g/mol
LogP2.80
Rot. Bonds6

About methyl 5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(4-methyl-5-oxotetrazol-1-yl)benzoate

methyl 5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(4-methyl-5-oxotetrazol-1-yl)benzoate (PubChem CID 53239614) has the molecular formula C25H34FN9O3 and a molecular weight of 527.61 g/mol. Its IUPAC name is methyl 5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(4-methyl-5-oxotetrazol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(4-methyl-5-oxotetrazol-1-yl)benzoate
PubChem CID53239614
Molecular FormulaC25H34FN9O3
Molecular Weight527.61 g/mol
Exact Mass527.28
IUPAC Namemethyl 5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(4-methyl-5-oxotetrazol-1-yl)benzoate
SMILESCOC(=O)c1cc(Nc2ncc(F)c(NC3CC(C)(C)N(C)C(C)(C)C3)n2)cc(-n2nnn(C)c2=O)c1C
InChIInChI=1S/C25H34FN9O3/c1-14-17(21(36)38-8)9-15(10-19(14)35-23(37)33(6)31-32-35)29-22-27-13-18(26)20(30-22)28-16-11-24(2,3)34(7)25(4,5)12-16/h9-10,13,16H,11-12H2,1-8H3,(H2,27,28,29,30)
InChIKeyHVZYQYSQBVXEHI-UHFFFAOYSA-N
XLogP2.80
TPSA132.09 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.61
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl 5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(4-methyl-5-oxotetrazol-1-yl)benzoate with MolForge

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Related Compounds

1-[5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-(oxetan-3-yloxy)phenyl]-4-methyltetrazol-5-one
CID 53237808
1-[3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one
CID 53237353
1-[5-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
CID 53239180
2-N-[3,5-bis(2-methoxyethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68664714
3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 68665074
[2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 67144067
3-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-5-(4-methyl-5-oxotetrazol-1-yl)benzonitrile
CID 53239177
[2-(2,5-dimethylpyrrol-1-yl)-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl] N-propan-2-ylcarbamate
CID 67144645
2-N-[4-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665943
1-[5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-[(2S)-1-hydroxypropan-2-yl]oxyphenyl]-4-methyltetrazol-5-one
CID 71811640
5-fluoro-2-N-[4-methoxy-3-(5-propyltetrazol-1-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665078
1-[2-cyclopropyl-4-fluoro-5-[[5-isocyano-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one
CID 58287198

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(4-methyl-5-oxotetrazol-1-yl)benzoate?
The IUPAC name of methyl 5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(4-methyl-5-oxotetrazol-1-yl)benzoate (CID 53239614) is methyl 5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(4-methyl-5-oxotetrazol-1-yl)benzoate.
What is the SMILES notation for methyl 5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(4-methyl-5-oxotetrazol-1-yl)benzoate?
The canonical SMILES for methyl 5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(4-methyl-5-oxotetrazol-1-yl)benzoate is COC(=O)c1cc(Nc2ncc(F)c(NC3CC(C)(C)N(C)C(C)(C)C3)n2)cc(-n2nnn(C)c2=O)c1C.
What is the InChIKey of methyl 5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(4-methyl-5-oxotetrazol-1-yl)benzoate?
The InChIKey is HVZYQYSQBVXEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN9O3/c1-14-17(21(36)38-8)9-15(10-19(14)35-23(37)33(6)31-32-35)29-22-27-13-18(26)20(30-22)28-16-11-24(2,3)34(7)25(4,5)12-16/h9-10,13,16H,11-12H2,1-8H3,(H2,27,28,29,30).
What are the key properties of methyl 5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(4-methyl-5-oxotetrazol-1-yl)benzoate?
methyl 5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(4-methyl-5-oxotetrazol-1-yl)benzoate has a molecular weight of 527.61 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(4-methyl-5-oxotetrazol-1-yl)benzoate is sourced from PubChem (CID 53239614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).