tert-butyl N-[4-[[6-[3-fluoro-4-(pyridin-2-ylsulfonylamino)phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate

C30H34FN7O4S — CID 154686798

IUPACtert-butyl N-[4-[[6-[3-fluoro-4-(pyridin-2-ylsulfonylamino)phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCc1cc(-c2ccc(NS(=O)(=O)c3ccccn3)c(F)c2)nc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C30H34FN7O4S/c1-18-15-24(19-8-13-23(22(31)16-19)38-43(40,41)26-7-5-6-14-32-26)36-25-17-33-28(37-27(18)25)34-20-9-11-21(12-10-20)35-29(39)42-30(2,3)4/h5-8,13-17,20-21,38H,9-12H2,1-4H3,(H,35,39)(H,33,34,37)
InChIKeyCVWLNAUFECAPBM-UHFFFAOYSA-N
MW607.71 g/mol
LogP5.58
Rot. Bonds7

About tert-butyl N-[4-[[6-[3-fluoro-4-(pyridin-2-ylsulfonylamino)phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[6-[3-fluoro-4-(pyridin-2-ylsulfonylamino)phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 154686798) has the molecular formula C30H34FN7O4S and a molecular weight of 607.71 g/mol. Its IUPAC name is tert-butyl N-[4-[[6-[3-fluoro-4-(pyridin-2-ylsulfonylamino)phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[6-[3-fluoro-4-(pyridin-2-ylsulfonylamino)phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
PubChem CID154686798
Molecular FormulaC30H34FN7O4S
Molecular Weight607.71 g/mol
Exact Mass607.24
IUPAC Nametert-butyl N-[4-[[6-[3-fluoro-4-(pyridin-2-ylsulfonylamino)phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCc1cc(-c2ccc(NS(=O)(=O)c3ccccn3)c(F)c2)nc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C30H34FN7O4S/c1-18-15-24(19-8-13-23(22(31)16-19)38-43(40,41)26-7-5-6-14-32-26)36-25-17-33-28(37-27(18)25)34-20-9-11-21(12-10-20)35-29(39)42-30(2,3)4/h5-8,13-17,20-21,38H,9-12H2,1-4H3,(H,35,39)(H,33,34,37)
InChIKeyCVWLNAUFECAPBM-UHFFFAOYSA-N
XLogP5.58
TPSA148.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.71
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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
N-[4-[2-[(4-aminocyclohexyl)amino]-8-methylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3,3-difluorobutane-1-sulfonamide
CID 162617687
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 (3S,5S)-3-[[6-[4-(2,4-difluoro-N-methylsulfonylanilino)-3-fluorophenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate
CID 175179816
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
tert-butyl N-[4-[[8-ethyl-6-[2-methyl-6-[(2-methylphenyl)sulfonylmethyl]-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate
CID 158803169
2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylic acid
CID 58082225
tert-butyl N-[4-[[5-fluoro-4-[2-(1-hydroxycyclobutyl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 172591913
tert-butyl N-[4-[[4-[2-[2-chloro-6-fluoro-4-(propylsulfonylamino)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 146528076
N-[4-(2-amino-8-methylpyrido[3,2-d]pyrimidin-6-yl)-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide
CID 167133046

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[6-[3-fluoro-4-(pyridin-2-ylsulfonylamino)phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[4-[[6-[3-fluoro-4-(pyridin-2-ylsulfonylamino)phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[6-[3-fluoro-4-(pyridin-2-ylsulfonylamino)phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[6-[3-fluoro-4-(pyridin-2-ylsulfonylamino)phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate is Cc1cc(-c2ccc(NS(=O)(=O)c3ccccn3)c(F)c2)nc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12.
What is the InChIKey of tert-butyl N-[4-[[6-[3-fluoro-4-(pyridin-2-ylsulfonylamino)phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is CVWLNAUFECAPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O4S/c1-18-15-24(19-8-13-23(22(31)16-19)38-43(40,41)26-7-5-6-14-32-26)36-25-17-33-28(37-27(18)25)34-20-9-11-21(12-10-20)35-29(39)42-30(2,3)4/h5-8,13-17,20-21,38H,9-12H2,1-4H3,(H,35,39)(H,33,34,37).
What are the key properties of tert-butyl N-[4-[[6-[3-fluoro-4-(pyridin-2-ylsulfonylamino)phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[6-[3-fluoro-4-(pyridin-2-ylsulfonylamino)phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 607.71 g/mol, XLogP of 5.58, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[6-[3-fluoro-4-(pyridin-2-ylsulfonylamino)phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 154686798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).