tert-butyl N-[4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate

C24H31FN6O4 — CID 172592087

IUPACtert-butyl N-[4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2ncc(F)c(-c3ccnc(N4CCCOC4=O)c3)n2)CC1
InChIInChI=1S/C24H31FN6O4/c1-24(2,3)35-22(32)29-17-7-5-16(6-8-17)28-21-27-14-18(25)20(30-21)15-9-10-26-19(13-15)31-11-4-12-34-23(31)33/h9-10,13-14,16-17H,4-8,11-12H2,1-3H3,(H,29,32)(H,27,28,30)
InChIKeyXXPKBTLKVMDJMV-UHFFFAOYSA-N
MW486.55 g/mol
LogP4.27
Rot. Bonds5

About tert-butyl N-[4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 172592087) has the molecular formula C24H31FN6O4 and a molecular weight of 486.55 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate
PubChem CID172592087
Molecular FormulaC24H31FN6O4
Molecular Weight486.55 g/mol
Exact Mass486.24
IUPAC Nametert-butyl N-[4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2ncc(F)c(-c3ccnc(N4CCCOC4=O)c3)n2)CC1
InChIInChI=1S/C24H31FN6O4/c1-24(2,3)35-22(32)29-17-7-5-16(6-8-17)28-21-27-14-18(25)20(30-21)15-9-10-26-19(13-15)31-11-4-12-34-23(31)33/h9-10,13-14,16-17H,4-8,11-12H2,1-3H3,(H,29,32)(H,27,28,30)
InChIKeyXXPKBTLKVMDJMV-UHFFFAOYSA-N
XLogP4.27
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[4-[[5-fluoro-4-[2-(1-hydroxycyclobutyl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 172591913
cis-tert-butyl (1S,3R)-3-[[5-fluoro-4-[2-(3-oxomorpholin-4-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 172592556
cis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 172591380
tert-butyl 4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 172591367
N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 172590932
4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 172592733
cis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 172591290
4-[[5-fluoro-4-[2-(2-oxo-1-pyridinyl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 172591860
methyl 4-[[5-fluoro-4-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 172591406
tert-butyl N-[4-[[6-(4-amino-3-fluorophenyl)-8-ethylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 154687053
2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylic acid
CID 58082225
1-[3-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]phenyl]pyrrolidin-2-one
CID 172592391

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(Nc2ncc(F)c(-c3ccnc(N4CCCOC4=O)c3)n2)CC1.
What is the InChIKey of tert-butyl N-[4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is XXPKBTLKVMDJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O4/c1-24(2,3)35-22(32)29-17-7-5-16(6-8-17)28-21-27-14-18(25)20(30-21)15-9-10-26-19(13-15)31-11-4-12-34-23(31)33/h9-10,13-14,16-17H,4-8,11-12H2,1-3H3,(H,29,32)(H,27,28,30).
What are the key properties of tert-butyl N-[4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 486.55 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 172592087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).