1-[2-[(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]ethyl]-3-methylurea;N-[2-[(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]ethyl]-2,2,2-trifluoroacetamide;(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-1-[3-(trifluoromethoxy)propyl]pyrido[2,3-b][1,4]oxazin-2-one

C72H71F12N21O9 — CID 157208589

IUPAC1-[2-[(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]ethyl]-3-methylurea;N-[2-[(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]ethyl]-2,2,2-trifluoroacetamide;(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-1-[3-(trifluoromethoxy)propyl]pyrido[2,3-b][1,4]oxazin-2-one
SMILESCCc1nc(N)nc(N)c1-c1cnc2c(c1)N(CCCOC(F)(F)F)C(=O)[C@](C)(c1cc(F)cc(F)c1)O2.CCc1nc(N)nc(N)c1-c1cnc2c(c1)N(CCNC(=O)C(F)(F)F)C(=O)[C@](C)(c1cc(F)cc(F)c1)O2.CCc1nc(N)nc(N)c1-c1cnc2c(c1)N(CCNC(=O)NC)C(=O)[C@](C)(c1cc(F)cc(F)c1)O2
InChIInChI=1S/C24H22F5N7O3.C24H23F5N6O3.C24H26F2N8O3/c1-3-15-17(18(30)35-22(31)34-15)11-6-16-19(33-10-11)39-23(2,12-7-13(25)9-14(26)8-12)21(38)36(16)5-4-32-20(37)24(27,28)29;1-3-16-18(19(30)34-22(31)33-16)12-7-17-20(32-11-12)38-23(2,13-8-14(25)10-15(26)9-13)21(36)35(17)5-4-6-37-24(27,28)29;1-4-16-18(19(27)33-22(28)32-16)12-7-17-20(31-11-12)37-24(2,13-8-14(25)10-15(26)9-13)21(35)34(17)6-5-30-23(36)29-3/h6-10H,3-5H2,1-2H3,(H,32,37)(H4,30,31,34,35);7-11H,3-6H2,1-2H3,(H4,30,31,33,34);7-11H,4-6H2,1-3H3,(H2,29,30,36)(H4,27,28,32,33)/t2*23-;24-/m000/s1
InChIKeyARQCAFGEGUBJFE-OLVRJUJXSA-N
MW1602.47 g/mol
LogP9.09
Rot. Bonds19

About 1-[2-[(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]ethyl]-3-methylurea;N-[2-[(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]ethyl]-2,2,2-trifluoroacetamide;(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-1-[3-(trifluoromethoxy)propyl]pyrido[2,3-b][1,4]oxazin-2-one

1-[2-[(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]ethyl]-3-methylurea;N-[2-[(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]ethyl]-2,2,2-trifluoroacetamide;(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-1-[3-(trifluoromethoxy)propyl]pyrido[2,3-b][1,4]oxazin-2-one (PubChem CID 157208589) has the molecular formula C72H71F12N21O9 and a molecular weight of 1602.47 g/mol. Its IUPAC name is 1-[2-[(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]ethyl]-3-methylurea;N-[2-[(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]ethyl]-2,2,2-trifluoroacetamide;(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-1-[3-(trifluoromethoxy)propyl]pyrido[2,3-b][1,4]oxazin-2-one.

Molecular Properties

Compound Name1-[2-[(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]ethyl]-3-methylurea;N-[2-[(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]ethyl]-2,2,2-trifluoroacetamide;(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-1-[3-(trifluoromethoxy)propyl]pyrido[2,3-b][1,4]oxazin-2-one
PubChem CID157208589
Molecular FormulaC72H71F12N21O9
Molecular Weight1602.47 g/mol
Exact Mass1601.56
IUPAC Name1-[2-[(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]ethyl]-3-methylurea;N-[2-[(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]ethyl]-2,2,2-trifluoroacetamide;(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-1-[3-(trifluoromethoxy)propyl]pyrido[2,3-b][1,4]oxazin-2-one
SMILESCCc1nc(N)nc(N)c1-c1cnc2c(c1)N(CCCOC(F)(F)F)C(=O)[C@](C)(c1cc(F)cc(F)c1)O2.CCc1nc(N)nc(N)c1-c1cnc2c(c1)N(CCNC(=O)C(F)(F)F)C(=O)[C@](C)(c1cc(F)cc(F)c1)O2.CCc1nc(N)nc(N)c1-c1cnc2c(c1)N(CCNC(=O)NC)C(=O)[C@](C)(c1cc(F)cc(F)c1)O2
InChIInChI=1S/C24H22F5N7O3.C24H23F5N6O3.C24H26F2N8O3/c1-3-15-17(18(30)35-22(31)34-15)11-6-16-19(33-10-11)39-23(2,12-7-13(25)9-14(26)8-12)21(38)36(16)5-4-32-20(37)24(27,28)29;1-3-16-18(19(30)34-22(31)33-16)12-7-17-20(32-11-12)38-23(2,13-8-14(25)10-15(26)9-13)21(36)35(17)5-4-6-37-24(27,28)29;1-4-16-18(19(27)33-22(28)32-16)12-7-17-20(31-11-12)37-24(2,13-8-14(25)10-15(26)9-13)21(35)34(17)6-5-30-23(36)29-3/h6-10H,3-5H2,1-2H3,(H,32,37)(H4,30,31,34,35);7-11H,3-6H2,1-2H3,(H4,30,31,33,34);7-11H,4-6H2,1-3H3,(H2,29,30,36)(H4,27,28,32,33)/t2*23-;24-/m000/s1
InChIKeyARQCAFGEGUBJFE-OLVRJUJXSA-N
XLogP9.09
TPSA440.21 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds19
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001602.47
LogP ≤ 59.09
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 1-[2-[(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]ethyl]-3-methylurea;N-[2-[(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]ethyl]-2,2,2-trifluoroacetamide;(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-1-[3-(trifluoromethoxy)propyl]pyrido[2,3-b][1,4]oxazin-2-one with MolForge

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Related Compounds

2-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N,N-dimethylacetamide
CID 163290728
1-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylcyclohexane-1-carboxamide
CID 163290820
2-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetamide
CID 163290881
2-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-2,2-difluoro-N-methylacetamide
CID 163290900
2-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-1-morpholin-4-ylethanone
CID 163290930
2-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylacetamide
CID 163290942
2-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylacetamide
CID 163290951
2,2-difluoro-2-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylacetamide
CID 163290995
(2R)-2-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylpropanamide
CID 164514608
2-methoxy-1-[4-[[4-[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2-pyridinyl]amino]piperidin-1-yl]ethanone
CID 155546042
(2S)-2-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylpropanamide
CID 164514607
8-Fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-propan-2-yl-1,4-benzoxazin-3-one
CID 139390032

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]ethyl]-3-methylurea;N-[2-[(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]ethyl]-2,2,2-trifluoroacetamide;(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-1-[3-(trifluoromethoxy)propyl]pyrido[2,3-b][1,4]oxazin-2-one?
The IUPAC name of 1-[2-[(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]ethyl]-3-methylurea;N-[2-[(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]ethyl]-2,2,2-trifluoroacetamide;(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-1-[3-(trifluoromethoxy)propyl]pyrido[2,3-b][1,4]oxazin-2-one (CID 157208589) is 1-[2-[(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]ethyl]-3-methylurea;N-[2-[(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]ethyl]-2,2,2-trifluoroacetamide;(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-1-[3-(trifluoromethoxy)propyl]pyrido[2,3-b][1,4]oxazin-2-one.
What is the SMILES notation for 1-[2-[(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]ethyl]-3-methylurea;N-[2-[(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]ethyl]-2,2,2-trifluoroacetamide;(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-1-[3-(trifluoromethoxy)propyl]pyrido[2,3-b][1,4]oxazin-2-one?
The canonical SMILES for 1-[2-[(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]ethyl]-3-methylurea;N-[2-[(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]ethyl]-2,2,2-trifluoroacetamide;(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-1-[3-(trifluoromethoxy)propyl]pyrido[2,3-b][1,4]oxazin-2-one is CCc1nc(N)nc(N)c1-c1cnc2c(c1)N(CCCOC(F)(F)F)C(=O)[C@](C)(c1cc(F)cc(F)c1)O2.CCc1nc(N)nc(N)c1-c1cnc2c(c1)N(CCNC(=O)C(F)(F)F)C(=O)[C@](C)(c1cc(F)cc(F)c1)O2.CCc1nc(N)nc(N)c1-c1cnc2c(c1)N(CCNC(=O)NC)C(=O)[C@](C)(c1cc(F)cc(F)c1)O2.
What is the InChIKey of 1-[2-[(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]ethyl]-3-methylurea;N-[2-[(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]ethyl]-2,2,2-trifluoroacetamide;(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-1-[3-(trifluoromethoxy)propyl]pyrido[2,3-b][1,4]oxazin-2-one?
The InChIKey is ARQCAFGEGUBJFE-OLVRJUJXSA-N. The full InChI is InChI=1S/C24H22F5N7O3.C24H23F5N6O3.C24H26F2N8O3/c1-3-15-17(18(30)35-22(31)34-15)11-6-16-19(33-10-11)39-23(2,12-7-13(25)9-14(26)8-12)21(38)36(16)5-4-32-20(37)24(27,28)29;1-3-16-18(19(30)34-22(31)33-16)12-7-17-20(32-11-12)38-23(2,13-8-14(25)10-15(26)9-13)21(36)35(17)5-4-6-37-24(27,28)29;1-4-16-18(19(27)33-22(28)32-16)12-7-17-20(31-11-12)37-24(2,13-8-14(25)10-15(26)9-13)21(35)34(17)6-5-30-23(36)29-3/h6-10H,3-5H2,1-2H3,(H,32,37)(H4,30,31,34,35);7-11H,3-6H2,1-2H3,(H4,30,31,33,34);7-11H,4-6H2,1-3H3,(H2,29,30,36)(H4,27,28,32,33)/t2*23-;24-/m000/s1.
What are the key properties of 1-[2-[(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]ethyl]-3-methylurea;N-[2-[(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]ethyl]-2,2,2-trifluoroacetamide;(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-1-[3-(trifluoromethoxy)propyl]pyrido[2,3-b][1,4]oxazin-2-one?
1-[2-[(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]ethyl]-3-methylurea;N-[2-[(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]ethyl]-2,2,2-trifluoroacetamide;(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-1-[3-(trifluoromethoxy)propyl]pyrido[2,3-b][1,4]oxazin-2-one has a molecular weight of 1602.47 g/mol, XLogP of 9.09, 19 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]ethyl]-3-methylurea;N-[2-[(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-2-oxopyrido[2,3-b][1,4]oxazin-1-yl]ethyl]-2,2,2-trifluoroacetamide;(3S)-7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3-(3,5-difluorophenyl)-3-methyl-1-[3-(trifluoromethoxy)propyl]pyrido[2,3-b][1,4]oxazin-2-one is sourced from PubChem (CID 157208589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).