tert-butyl N-[4-[[6-(4-amino-3-fluorophenyl)-8-ethylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate

C26H33FN6O2 — CID 154687053

IUPACtert-butyl N-[4-[[6-(4-amino-3-fluorophenyl)-8-ethylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCCc1cc(-c2ccc(N)c(F)c2)nc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C26H33FN6O2/c1-5-15-13-21(16-6-11-20(28)19(27)12-16)32-22-14-29-24(33-23(15)22)30-17-7-9-18(10-8-17)31-25(34)35-26(2,3)4/h6,11-14,17-18H,5,7-10,28H2,1-4H3,(H,31,34)(H,29,30,33)
InChIKeyZIZHUIKHXFLJBK-UHFFFAOYSA-N
MW480.59 g/mol
LogP5.22
Rot. Bonds5

About tert-butyl N-[4-[[6-(4-amino-3-fluorophenyl)-8-ethylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[6-(4-amino-3-fluorophenyl)-8-ethylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 154687053) has the molecular formula C26H33FN6O2 and a molecular weight of 480.59 g/mol. Its IUPAC name is tert-butyl N-[4-[[6-(4-amino-3-fluorophenyl)-8-ethylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[6-(4-amino-3-fluorophenyl)-8-ethylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
PubChem CID154687053
Molecular FormulaC26H33FN6O2
Molecular Weight480.59 g/mol
Exact Mass480.26
IUPAC Nametert-butyl N-[4-[[6-(4-amino-3-fluorophenyl)-8-ethylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCCc1cc(-c2ccc(N)c(F)c2)nc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C26H33FN6O2/c1-5-15-13-21(16-6-11-20(28)19(27)12-16)32-22-14-29-24(33-23(15)22)30-17-7-9-18(10-8-17)31-25(34)35-26(2,3)4/h6,11-14,17-18H,5,7-10,28H2,1-4H3,(H,31,34)(H,29,30,33)
InChIKeyZIZHUIKHXFLJBK-UHFFFAOYSA-N
XLogP5.22
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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-[6-[(4-fluorophenyl)methylsulfonylamino]-2-methoxy-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 154686972
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 (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
2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylic acid
CID 58082225
N-cyclohexyl-8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfanylamino)phenyl]pyrido[3,2-d]pyrimidin-2-amine;N-methylmethanamine
CID 154687047
tert-butyl N-[4-[[8-ethyl-6-[2-methyl-6-[(2-methylphenyl)sulfonylmethyl]-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate
CID 158803169
tert-butyl N-[4-[[5-fluoro-4-[2-(1-hydroxycyclobutyl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 172591913
tert-butyl N-[4-[(6-bromo-8-methylquinazolin-2-yl)amino]cyclohexyl]carbamate
CID 142489009
tert-butyl N-[4-[(5-ethenylpyrimidin-2-yl)amino]cyclohexyl]carbamate
CID 146882600
tert-butyl N-[4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 172592087
tert-butyl N-[(3R,5R)-1-[6-(4-amino-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate
CID 89065965

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[6-(4-amino-3-fluorophenyl)-8-ethylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[6-(4-amino-3-fluorophenyl)-8-ethylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 154687053) is tert-butyl N-[4-[[6-(4-amino-3-fluorophenyl)-8-ethylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[6-(4-amino-3-fluorophenyl)-8-ethylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[6-(4-amino-3-fluorophenyl)-8-ethylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate is CCc1cc(-c2ccc(N)c(F)c2)nc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12.
What is the InChIKey of tert-butyl N-[4-[[6-(4-amino-3-fluorophenyl)-8-ethylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is ZIZHUIKHXFLJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN6O2/c1-5-15-13-21(16-6-11-20(28)19(27)12-16)32-22-14-29-24(33-23(15)22)30-17-7-9-18(10-8-17)31-25(34)35-26(2,3)4/h6,11-14,17-18H,5,7-10,28H2,1-4H3,(H,31,34)(H,29,30,33).
What are the key properties of tert-butyl N-[4-[[6-(4-amino-3-fluorophenyl)-8-ethylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[6-(4-amino-3-fluorophenyl)-8-ethylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 480.59 g/mol, XLogP of 5.22, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[6-(4-amino-3-fluorophenyl)-8-ethylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 154687053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).