[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethylamino]-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl] morpholine-4-carboperoxoate

C36H33F2N7O7 — CID 174321902

IUPAC[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethylamino]-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl] morpholine-4-carboperoxoate
SMILESC#Cc1c(F)ccc2cccc(-c3[nH]c(=O)c4c(NC(C)c5cccnc5NC(=O)OC(C)(C)C)nc(OOC(=O)N5CCOCC5)nc4c3F)c12
InChIInChI=1S/C36H33F2N7O7/c1-6-21-24(37)13-12-20-9-7-10-23(25(20)21)28-27(38)29-26(32(46)41-28)31(43-33(42-29)51-52-35(48)45-15-17-49-18-16-45)40-19(2)22-11-8-14-39-30(22)44-34(47)50-36(3,4)5/h1,7-14,19H,15-18H2,2-5H3,(H,41,46)(H,39,44,47)(H,40,42,43)
InChIKeyLUFSCWCFPIGXMR-UHFFFAOYSA-N
MW713.70 g/mol
LogP6.08
Rot. Bonds7

About [7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethylamino]-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl] morpholine-4-carboperoxoate

[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethylamino]-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl] morpholine-4-carboperoxoate (PubChem CID 174321902) has the molecular formula C36H33F2N7O7 and a molecular weight of 713.70 g/mol. Its IUPAC name is [7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethylamino]-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl] morpholine-4-carboperoxoate.

Molecular Properties

Compound Name[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethylamino]-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl] morpholine-4-carboperoxoate
PubChem CID174321902
Molecular FormulaC36H33F2N7O7
Molecular Weight713.70 g/mol
Exact Mass713.24
IUPAC Name[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethylamino]-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl] morpholine-4-carboperoxoate
SMILESC#Cc1c(F)ccc2cccc(-c3[nH]c(=O)c4c(NC(C)c5cccnc5NC(=O)OC(C)(C)C)nc(OOC(=O)N5CCOCC5)nc4c3F)c12
InChIInChI=1S/C36H33F2N7O7/c1-6-21-24(37)13-12-20-9-7-10-23(25(20)21)28-27(38)29-26(32(46)41-28)31(43-33(42-29)51-52-35(48)45-15-17-49-18-16-45)40-19(2)22-11-8-14-39-30(22)44-34(47)50-36(3,4)5/h1,7-14,19H,15-18H2,2-5H3,(H,41,46)(H,39,44,47)(H,40,42,43)
InChIKeyLUFSCWCFPIGXMR-UHFFFAOYSA-N
XLogP6.08
TPSA169.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.70
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[(1R)-1-[[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]-2-pyridinyl]carbamate
CID 175629514
4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6H-pyrido[4,3-d]pyrimidin-5-one
CID 174251575
4-[1-(2-amino-3-pyridinyl)ethylamino]-2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6H-pyrido[4,3-d]pyrimidin-5-one
CID 174251643
4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-7-(8-ethenyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one
CID 174252357
4-[1-(2-amino-3-pyridinyl)ethylamino]-7-(8-ethyl-3-hydroxy-7-methylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6H-pyrido[4,3-d]pyrimidin-5-one
CID 174252403
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6H-pyrido[4,3-d]pyrimidin-5-one
CID 170362487
tert-butyl N-[3-[1-(7-bromo-8-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-2-pyridinyl]carbamate
CID 171525457
tert-butyl N-[3-[(1S)-1-bromoethyl]-2-pyridinyl]carbamate
CID 125458489
7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(oxan-3-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one
CID 169182342
tert-butyl N-[3-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-2-pyridinyl]carbamate
CID 171756897
tert-butyl N-[3-[(1R)-1-[7-chloro-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-2-pyridinyl]carbamate
CID 171756651
tert-butyl 9,11-dihydro-8H-pyrido[2,3-g][1,4]benzoxazepine-10-carboxylate
CID 155364156

Frequently Asked Questions

What is the IUPAC name of [7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethylamino]-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl] morpholine-4-carboperoxoate?
The IUPAC name of [7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethylamino]-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl] morpholine-4-carboperoxoate (CID 174321902) is [7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethylamino]-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl] morpholine-4-carboperoxoate.
What is the SMILES notation for [7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethylamino]-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl] morpholine-4-carboperoxoate?
The canonical SMILES for [7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethylamino]-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl] morpholine-4-carboperoxoate is C#Cc1c(F)ccc2cccc(-c3[nH]c(=O)c4c(NC(C)c5cccnc5NC(=O)OC(C)(C)C)nc(OOC(=O)N5CCOCC5)nc4c3F)c12.
What is the InChIKey of [7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethylamino]-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl] morpholine-4-carboperoxoate?
The InChIKey is LUFSCWCFPIGXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F2N7O7/c1-6-21-24(37)13-12-20-9-7-10-23(25(20)21)28-27(38)29-26(32(46)41-28)31(43-33(42-29)51-52-35(48)45-15-17-49-18-16-45)40-19(2)22-11-8-14-39-30(22)44-34(47)50-36(3,4)5/h1,7-14,19H,15-18H2,2-5H3,(H,41,46)(H,39,44,47)(H,40,42,43).
What are the key properties of [7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethylamino]-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl] morpholine-4-carboperoxoate?
[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethylamino]-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl] morpholine-4-carboperoxoate has a molecular weight of 713.70 g/mol, XLogP of 6.08, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethylamino]-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl] morpholine-4-carboperoxoate is sourced from PubChem (CID 174321902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).