tert-butyl (2R,6S)-4-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,6-dimethylpiperidine-1-carboxylate

C34H38FN7O3 — CID 175816230

IUPACtert-butyl (2R,6S)-4-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,6-dimethylpiperidine-1-carboxylate
SMILESCc1c(Oc2ccc3c(c2)ncn3C)ccc(Nc2ncnc3ccc(C4C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C4)nc23)c1F
InChIInChI=1S/C34H38FN7O3/c1-19-14-22(15-20(2)42(19)33(43)45-34(4,5)6)24-9-10-26-31(39-24)32(37-17-36-26)40-25-11-13-29(21(3)30(25)35)44-23-8-12-28-27(16-23)38-18-41(28)7/h8-13,16-20,22H,14-15H2,1-7H3,(H,36,37,40)/t19-,20+,22?
InChIKeySFTSXHXELJQCFP-RLAPIPATSA-N
MW611.72 g/mol
LogP7.79
Rot. Bonds5

About tert-butyl (2R,6S)-4-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,6-dimethylpiperidine-1-carboxylate

tert-butyl (2R,6S)-4-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,6-dimethylpiperidine-1-carboxylate (PubChem CID 175816230) has the molecular formula C34H38FN7O3 and a molecular weight of 611.72 g/mol. Its IUPAC name is tert-butyl (2R,6S)-4-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,6-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,6S)-4-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,6-dimethylpiperidine-1-carboxylate
PubChem CID175816230
Molecular FormulaC34H38FN7O3
Molecular Weight611.72 g/mol
Exact Mass611.30
IUPAC Nametert-butyl (2R,6S)-4-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,6-dimethylpiperidine-1-carboxylate
SMILESCc1c(Oc2ccc3c(c2)ncn3C)ccc(Nc2ncnc3ccc(C4C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C4)nc23)c1F
InChIInChI=1S/C34H38FN7O3/c1-19-14-22(15-20(2)42(19)33(43)45-34(4,5)6)24-9-10-26-31(39-24)32(37-17-36-26)40-25-11-13-29(21(3)30(25)35)44-23-8-12-28-27(16-23)38-18-41(28)7/h8-13,16-20,22H,14-15H2,1-7H3,(H,36,37,40)/t19-,20+,22?
InChIKeySFTSXHXELJQCFP-RLAPIPATSA-N
XLogP7.79
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.72
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2R,6S)-4-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,6-dimethylpiperidine-1-carboxylate with MolForge

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Related Compounds

1-[3-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one
CID 177117353
tert-butyl (2S)-2-cyclopropyl-4-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 166543942
1-[(1S,5R)-5-amino-3-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]cycloheptyl]but-3-en-2-one
CID 174038987
1-[(1R,5S)-3-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 166544386
tert-butyl (2R)-2-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 169133252
1-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
CID 174225281
1-[(1S,2R,4R)-2-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-7-azabicyclo[2.2.1]heptan-7-yl]prop-2-en-1-one
CID 167268318
1-[(1R,4S,5R)-5-[4-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
CID 170984037
tert-butyl 6-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,3,4,7-tetrahydroazepine-1-carboxylate
CID 166544346
1-[3-[4-[2-fluoro-3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]prop-2-en-1-one
CID 166543986
tert-butyl (3S)-3-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 169133485
1-[3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 166544246

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6S)-4-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,6-dimethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,6S)-4-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,6-dimethylpiperidine-1-carboxylate (CID 175816230) is tert-butyl (2R,6S)-4-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,6-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,6S)-4-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,6-dimethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,6S)-4-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,6-dimethylpiperidine-1-carboxylate is Cc1c(Oc2ccc3c(c2)ncn3C)ccc(Nc2ncnc3ccc(C4C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C4)nc23)c1F.
What is the InChIKey of tert-butyl (2R,6S)-4-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,6-dimethylpiperidine-1-carboxylate?
The InChIKey is SFTSXHXELJQCFP-RLAPIPATSA-N. The full InChI is InChI=1S/C34H38FN7O3/c1-19-14-22(15-20(2)42(19)33(43)45-34(4,5)6)24-9-10-26-31(39-24)32(37-17-36-26)40-25-11-13-29(21(3)30(25)35)44-23-8-12-28-27(16-23)38-18-41(28)7/h8-13,16-20,22H,14-15H2,1-7H3,(H,36,37,40)/t19-,20+,22?.
What are the key properties of tert-butyl (2R,6S)-4-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,6-dimethylpiperidine-1-carboxylate?
tert-butyl (2R,6S)-4-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,6-dimethylpiperidine-1-carboxylate has a molecular weight of 611.72 g/mol, XLogP of 7.79, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6S)-4-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,6-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 175816230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).