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

C25H31FN6O3 — CID 154686956

IUPACtert-butyl N-[4-[[6-(4-amino-3-fluorophenyl)-8-methoxypyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCOc1cc(-c2ccc(N)c(F)c2)nc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C25H31FN6O3/c1-25(2,3)35-24(33)30-16-8-6-15(7-9-16)29-23-28-13-20-22(32-23)21(34-4)12-19(31-20)14-5-10-18(27)17(26)11-14/h5,10-13,15-16H,6-9,27H2,1-4H3,(H,30,33)(H,28,29,32)
InChIKeyUAAYBCOIGOAZJD-UHFFFAOYSA-N
MW482.56 g/mol
LogP4.67
Rot. Bonds5

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

tert-butyl N-[4-[[6-(4-amino-3-fluorophenyl)-8-methoxypyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 154686956) has the molecular formula C25H31FN6O3 and a molecular weight of 482.56 g/mol. Its IUPAC name is tert-butyl N-[4-[[6-(4-amino-3-fluorophenyl)-8-methoxypyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[6-(4-amino-3-fluorophenyl)-8-methoxypyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
PubChem CID154686956
Molecular FormulaC25H31FN6O3
Molecular Weight482.56 g/mol
Exact Mass482.24
IUPAC Nametert-butyl N-[4-[[6-(4-amino-3-fluorophenyl)-8-methoxypyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCOc1cc(-c2ccc(N)c(F)c2)nc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C25H31FN6O3/c1-25(2,3)35-24(33)30-16-8-6-15(7-9-16)29-23-28-13-20-22(32-23)21(34-4)12-19(31-20)14-5-10-18(27)17(26)11-14/h5,10-13,15-16H,6-9,27H2,1-4H3,(H,30,33)(H,28,29,32)
InChIKeyUAAYBCOIGOAZJD-UHFFFAOYSA-N
XLogP4.67
TPSA124.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-ethylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 154687053
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-[[8-ethyl-6-[6-[(4-fluorophenyl)methylsulfonylamino]-2-methoxy-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 154686972
2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylic acid
CID 58082225
tert-butyl N-[4-[(6-bromo-8-methylquinazolin-2-yl)amino]cyclohexyl]carbamate
CID 142489009
tert-butyl N-[(3R,5R)-1-[6-(4-amino-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate
CID 89065965
tert-butyl N-[4-[[5-fluoro-4-[2-(1-hydroxycyclobutyl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 172591913
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-[4-[(5-ethenylpyrimidin-2-yl)amino]cyclohexyl]carbamate
CID 146882600
tert-butyl N-[4-[(5-amino-2-chloro-4-pyridinyl)amino]cyclohexyl]carbamate
CID 163220169
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-[[5-carbamoyl-3-fluoro-6-(methylamino)-2-pyridinyl]amino]cyclohexyl]carbamate
CID 123685287

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[6-(4-amino-3-fluorophenyl)-8-methoxypyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[6-(4-amino-3-fluorophenyl)-8-methoxypyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 154686956) is tert-butyl N-[4-[[6-(4-amino-3-fluorophenyl)-8-methoxypyrido[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-methoxypyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[6-(4-amino-3-fluorophenyl)-8-methoxypyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate is COc1cc(-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-methoxypyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is UAAYBCOIGOAZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O3/c1-25(2,3)35-24(33)30-16-8-6-15(7-9-16)29-23-28-13-20-22(32-23)21(34-4)12-19(31-20)14-5-10-18(27)17(26)11-14/h5,10-13,15-16H,6-9,27H2,1-4H3,(H,30,33)(H,28,29,32).
What are the key properties of tert-butyl N-[4-[[6-(4-amino-3-fluorophenyl)-8-methoxypyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[6-(4-amino-3-fluorophenyl)-8-methoxypyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 482.56 g/mol, XLogP of 4.67, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[6-(4-amino-3-fluorophenyl)-8-methoxypyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 154686956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).