tert-butyl N-[(2S)-1-[[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-1,3-benzoxazol-6-yl]amino]-1-oxopropan-2-yl]carbamate

C28H32FN7O4 — CID 90052233

IUPACtert-butyl N-[(2S)-1-[[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-1,3-benzoxazol-6-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCCNc1nc(Nc2cccc(F)c2)ncc1-c1nc2ccc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)cc2o1
InChIInChI=1S/C28H32FN7O4/c1-6-12-30-23-20(15-31-26(36-23)34-18-9-7-8-17(29)13-18)25-35-21-11-10-19(14-22(21)39-25)33-24(37)16(2)32-27(38)40-28(3,4)5/h7-11,13-16H,6,12H2,1-5H3,(H,32,38)(H,33,37)(H2,30,31,34,36)/t16-/m0/s1
InChIKeyVGVVKSIIQDWNKD-INIZCTEOSA-N
MW549.61 g/mol
LogP5.84
Rot. Bonds9

About tert-butyl N-[(2S)-1-[[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-1,3-benzoxazol-6-yl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-1,3-benzoxazol-6-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 90052233) has the molecular formula C28H32FN7O4 and a molecular weight of 549.61 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-1,3-benzoxazol-6-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-1,3-benzoxazol-6-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID90052233
Molecular FormulaC28H32FN7O4
Molecular Weight549.61 g/mol
Exact Mass549.25
IUPAC Nametert-butyl N-[(2S)-1-[[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-1,3-benzoxazol-6-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCCNc1nc(Nc2cccc(F)c2)ncc1-c1nc2ccc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)cc2o1
InChIInChI=1S/C28H32FN7O4/c1-6-12-30-23-20(15-31-26(36-23)34-18-9-7-8-17(29)13-18)25-35-21-11-10-19(14-22(21)39-25)33-24(37)16(2)32-27(38)40-28(3,4)5/h7-11,13-16H,6,12H2,1-5H3,(H,32,38)(H,33,37)(H2,30,31,34,36)/t16-/m0/s1
InChIKeyVGVVKSIIQDWNKD-INIZCTEOSA-N
XLogP5.84
TPSA143.30 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.61
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(2S)-1-[[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-1,3-benzoxazol-6-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[3-[[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]methylamino]anilino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 90051751
2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carbonyl chloride
CID 90052201
diethyl 2-[4-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-methylbut-3-yn-2-yl]propanedioate
CID 90052124
tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate
CID 43184932
5-[2-(3-aminophenyl)ethenyl]-2-N-(3-fluorophenyl)-4-N-propylpyrimidine-2,4-diamine
CID 123393726
methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
CID 11110067
tert-butyl N-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]carbamate
CID 155926735
tert-butyl N-[3-[[4-(3-aminopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]carbamate
CID 177203955
tert-butyl N-[(2S)-1-[4-fluoro-2-[3-(methylcarbamoyl)anilino]anilino]-1-oxopropan-2-yl]carbamate
CID 67432278
tert-butyl N-[(2S)-1-[3-(2-amino-6-chloroquinazolin-4-yl)anilino]-1-oxopropan-2-yl]carbamate
CID 67197391
(2S)-N-(3-fluorophenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
CID 25354769
tert-butyl N-[1-(2-anilino-4-fluoroanilino)-1-oxopropan-2-yl]carbamate
CID 77456384

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-1,3-benzoxazol-6-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-1,3-benzoxazol-6-yl]amino]-1-oxopropan-2-yl]carbamate (CID 90052233) is tert-butyl N-[(2S)-1-[[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-1,3-benzoxazol-6-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-1,3-benzoxazol-6-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-1,3-benzoxazol-6-yl]amino]-1-oxopropan-2-yl]carbamate is CCCNc1nc(Nc2cccc(F)c2)ncc1-c1nc2ccc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)cc2o1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-1,3-benzoxazol-6-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is VGVVKSIIQDWNKD-INIZCTEOSA-N. The full InChI is InChI=1S/C28H32FN7O4/c1-6-12-30-23-20(15-31-26(36-23)34-18-9-7-8-17(29)13-18)25-35-21-11-10-19(14-22(21)39-25)33-24(37)16(2)32-27(38)40-28(3,4)5/h7-11,13-16H,6,12H2,1-5H3,(H,32,38)(H,33,37)(H2,30,31,34,36)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-1,3-benzoxazol-6-yl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-1,3-benzoxazol-6-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 549.61 g/mol, XLogP of 5.84, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-1,3-benzoxazol-6-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 90052233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).