tert-butyl N-[4-[[8-ethyl-6-[6-[(4-fluorophenyl)methylsulfonylamino]-2-methoxy-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate

C33H40FN7O5S — CID 154686972

IUPACtert-butyl N-[4-[[8-ethyl-6-[6-[(4-fluorophenyl)methylsulfonylamino]-2-methoxy-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCCc1cc(-c2ccc(NS(=O)(=O)Cc3ccc(F)cc3)nc2OC)nc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C33H40FN7O5S/c1-6-21-17-26(25-15-16-28(39-30(25)45-5)41-47(43,44)19-20-7-9-22(34)10-8-20)38-27-18-35-31(40-29(21)27)36-23-11-13-24(14-12-23)37-32(42)46-33(2,3)4/h7-10,15-18,23-24H,6,11-14,19H2,1-5H3,(H,37,42)(H,39,41)(H,35,36,40)
InChIKeyUJANDNFDSIHSJG-UHFFFAOYSA-N
MW665.79 g/mol
LogP5.99
Rot. Bonds10

About tert-butyl N-[4-[[8-ethyl-6-[6-[(4-fluorophenyl)methylsulfonylamino]-2-methoxy-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[8-ethyl-6-[6-[(4-fluorophenyl)methylsulfonylamino]-2-methoxy-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 154686972) has the molecular formula C33H40FN7O5S and a molecular weight of 665.79 g/mol. Its IUPAC name is tert-butyl N-[4-[[8-ethyl-6-[6-[(4-fluorophenyl)methylsulfonylamino]-2-methoxy-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[8-ethyl-6-[6-[(4-fluorophenyl)methylsulfonylamino]-2-methoxy-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
PubChem CID154686972
Molecular FormulaC33H40FN7O5S
Molecular Weight665.79 g/mol
Exact Mass665.28
IUPAC Nametert-butyl N-[4-[[8-ethyl-6-[6-[(4-fluorophenyl)methylsulfonylamino]-2-methoxy-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCCc1cc(-c2ccc(NS(=O)(=O)Cc3ccc(F)cc3)nc2OC)nc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C33H40FN7O5S/c1-6-21-17-26(25-15-16-28(39-30(25)45-5)41-47(43,44)19-20-7-9-22(34)10-8-20)38-27-18-35-31(40-29(21)27)36-23-11-13-24(14-12-23)37-32(42)46-33(2,3)4/h7-10,15-18,23-24H,6,11-14,19H2,1-5H3,(H,37,42)(H,39,41)(H,35,36,40)
InChIKeyUJANDNFDSIHSJG-UHFFFAOYSA-N
XLogP5.99
TPSA157.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.79
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[4-[[8-ethyl-6-[6-[(4-fluorophenyl)methylsulfonylamino]-2-methoxy-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[4-[[6-(4-amino-3-fluorophenyl)-8-ethylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 154687053
tert-butyl N-[4-[[6-(4-amino-3-fluorophenyl)-8-methoxypyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 154686956
tert-butyl N-[4-[[8-ethyl-6-[2-methyl-6-[(2-methylphenyl)sulfonylmethyl]-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate
CID 158803169
1-N-[6-[2,5-difluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 164983037
2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylic acid
CID 58082225
tert-butyl N-[4-[[6-[3-fluoro-4-(pyridin-2-ylsulfonylamino)phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 154686798
tert-butyl N-[4-[[4-[2-[2-chloro-6-fluoro-4-(propylsulfonylamino)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 146528076
tert-butyl N-[4-[(6-bromo-8-methylquinazolin-2-yl)amino]cyclohexyl]carbamate
CID 142489009
tert-butyl (3S,5S)-3-[[8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]pyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate
CID 154687021
tert-butyl N-[4-[(5-ethenylpyrimidin-2-yl)amino]cyclohexyl]carbamate
CID 146882600
3-[5-fluoro-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-pyridinyl]propanoic acid
CID 146452028
tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate
CID 166740306

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[8-ethyl-6-[6-[(4-fluorophenyl)methylsulfonylamino]-2-methoxy-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[8-ethyl-6-[6-[(4-fluorophenyl)methylsulfonylamino]-2-methoxy-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 154686972) is tert-butyl N-[4-[[8-ethyl-6-[6-[(4-fluorophenyl)methylsulfonylamino]-2-methoxy-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[8-ethyl-6-[6-[(4-fluorophenyl)methylsulfonylamino]-2-methoxy-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[8-ethyl-6-[6-[(4-fluorophenyl)methylsulfonylamino]-2-methoxy-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate is CCc1cc(-c2ccc(NS(=O)(=O)Cc3ccc(F)cc3)nc2OC)nc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12.
What is the InChIKey of tert-butyl N-[4-[[8-ethyl-6-[6-[(4-fluorophenyl)methylsulfonylamino]-2-methoxy-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is UJANDNFDSIHSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN7O5S/c1-6-21-17-26(25-15-16-28(39-30(25)45-5)41-47(43,44)19-20-7-9-22(34)10-8-20)38-27-18-35-31(40-29(21)27)36-23-11-13-24(14-12-23)37-32(42)46-33(2,3)4/h7-10,15-18,23-24H,6,11-14,19H2,1-5H3,(H,37,42)(H,39,41)(H,35,36,40).
What are the key properties of tert-butyl N-[4-[[8-ethyl-6-[6-[(4-fluorophenyl)methylsulfonylamino]-2-methoxy-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[8-ethyl-6-[6-[(4-fluorophenyl)methylsulfonylamino]-2-methoxy-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 665.79 g/mol, XLogP of 5.99, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[8-ethyl-6-[6-[(4-fluorophenyl)methylsulfonylamino]-2-methoxy-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 154686972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).