propan-2-yl (2S)-2-[[[5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-4-[[1-[methyl(prop-2-enoyl)amino]cyclopentyl]methylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxy-phenoxyphosphoryl]amino]propanoate

C48H53F3N7O7P — CID 166550314

IUPACpropan-2-yl (2S)-2-[[[5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-4-[[1-[methyl(prop-2-enoyl)amino]cyclopentyl]methylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxy-phenoxyphosphoryl]amino]propanoate
SMILESC#Cc1c(F)ccc2cc(OP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)cc(-c3ncc4c(NCC5(N(C)C(=O)C=C)CCCC5)nc(OC[C@]5(C)C[C@@H](F)CN5C)nc4c3F)c12
InChIInChI=1S/C48H53F3N7O7P/c1-9-35-38(50)19-18-31-22-34(65-66(61,64-33-16-12-11-13-17-33)56-30(5)45(60)63-29(3)4)23-36(40(31)35)42-41(51)43-37(25-52-42)44(53-27-48(20-14-15-21-48)58(8)39(59)10-2)55-46(54-43)62-28-47(6)24-32(49)26-57(47)7/h1,10-13,16-19,22-23,25,29-30,32H,2,14-15,20-21,24,26-28H2,3-8H3,(H,56,61)(H,53,54,55)/t30-,32+,47-,66?/m0/s1
InChIKeyYPUQEARLFBWEEQ-IKYMFOJWSA-N
MW927.96 g/mol
LogP8.78
Rot. Bonds17

About propan-2-yl (2S)-2-[[[5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-4-[[1-[methyl(prop-2-enoyl)amino]cyclopentyl]methylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-4-[[1-[methyl(prop-2-enoyl)amino]cyclopentyl]methylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 166550314) has the molecular formula C48H53F3N7O7P and a molecular weight of 927.96 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-4-[[1-[methyl(prop-2-enoyl)amino]cyclopentyl]methylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-4-[[1-[methyl(prop-2-enoyl)amino]cyclopentyl]methylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxy-phenoxyphosphoryl]amino]propanoate
PubChem CID166550314
Molecular FormulaC48H53F3N7O7P
Molecular Weight927.96 g/mol
Exact Mass927.37
IUPAC Namepropan-2-yl (2S)-2-[[[5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-4-[[1-[methyl(prop-2-enoyl)amino]cyclopentyl]methylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxy-phenoxyphosphoryl]amino]propanoate
SMILESC#Cc1c(F)ccc2cc(OP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)cc(-c3ncc4c(NCC5(N(C)C(=O)C=C)CCCC5)nc(OC[C@]5(C)C[C@@H](F)CN5C)nc4c3F)c12
InChIInChI=1S/C48H53F3N7O7P/c1-9-35-38(50)19-18-31-22-34(65-66(61,64-33-16-12-11-13-17-33)56-30(5)45(60)63-29(3)4)23-36(40(31)35)42-41(51)43-37(25-52-42)44(53-27-48(20-14-15-21-48)58(8)39(59)10-2)55-46(54-43)62-28-47(6)24-32(49)26-57(47)7/h1,10-13,16-19,22-23,25,29-30,32H,2,14-15,20-21,24,26-28H2,3-8H3,(H,56,61)(H,53,54,55)/t30-,32+,47-,66?/m0/s1
InChIKeyYPUQEARLFBWEEQ-IKYMFOJWSA-N
XLogP8.78
TPSA157.34 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.96
LogP ≤ 58.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze propan-2-yl (2S)-2-[[[5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-4-[[1-[methyl(prop-2-enoyl)amino]cyclopentyl]methylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

[5-ethynyl-6-fluoro-4-[2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-4-[[1-[methyl(prop-2-enoyl)amino]cyclopentyl]methylamino]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-7-yl]naphthalen-2-yl] propan-2-yl carbonate
CID 166550794
N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide
CID 175815804
N-[1-[7-(3-cyano-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide
CID 175815800
N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-1-(2-hydroxyethyl)-2-methylpyrrolidin-2-yl]methoxy]-5,6-dihydroquinazolin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide
CID 166550574
N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-methyl-1-[1-(oxan-4-yl)piperidin-4-yl]pyrrolidin-2-yl]methoxy]-5,6-dihydroquinazolin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide
CID 175815985
N-[1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methylazepan-3-yl]-N-methylprop-2-enamide
CID 166551017
(1R,5S)-3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-(4-hydroxy-4-methylcyclohexyl)-2-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octane-6-carbonitrile
CID 166550409
4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
CID 169305583
methyl 2-[[3-[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]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxybenzoate
CID 171064292
N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S,4R)-4-fluoro-2-(2-hydroxypropan-2-yl)-1-(oxan-4-yl)pyrrolidin-2-yl]methoxy]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide
CID 175815615
N-[1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-2-methyl-1-[4-[(3S)-3-methylmorpholin-4-yl]cyclohexyl]pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide
CID 175815582
5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2R)-2-hydroxy-2-methylcyclopropyl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 169184455

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-4-[[1-[methyl(prop-2-enoyl)amino]cyclopentyl]methylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-4-[[1-[methyl(prop-2-enoyl)amino]cyclopentyl]methylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxy-phenoxyphosphoryl]amino]propanoate (CID 166550314) is propan-2-yl (2S)-2-[[[5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-4-[[1-[methyl(prop-2-enoyl)amino]cyclopentyl]methylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-4-[[1-[methyl(prop-2-enoyl)amino]cyclopentyl]methylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-4-[[1-[methyl(prop-2-enoyl)amino]cyclopentyl]methylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxy-phenoxyphosphoryl]amino]propanoate is C#Cc1c(F)ccc2cc(OP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)cc(-c3ncc4c(NCC5(N(C)C(=O)C=C)CCCC5)nc(OC[C@]5(C)C[C@@H](F)CN5C)nc4c3F)c12.
What is the InChIKey of propan-2-yl (2S)-2-[[[5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-4-[[1-[methyl(prop-2-enoyl)amino]cyclopentyl]methylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is YPUQEARLFBWEEQ-IKYMFOJWSA-N. The full InChI is InChI=1S/C48H53F3N7O7P/c1-9-35-38(50)19-18-31-22-34(65-66(61,64-33-16-12-11-13-17-33)56-30(5)45(60)63-29(3)4)23-36(40(31)35)42-41(51)43-37(25-52-42)44(53-27-48(20-14-15-21-48)58(8)39(59)10-2)55-46(54-43)62-28-47(6)24-32(49)26-57(47)7/h1,10-13,16-19,22-23,25,29-30,32H,2,14-15,20-21,24,26-28H2,3-8H3,(H,56,61)(H,53,54,55)/t30-,32+,47-,66?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[[5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-4-[[1-[methyl(prop-2-enoyl)amino]cyclopentyl]methylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxy-phenoxyphosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[[5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-4-[[1-[methyl(prop-2-enoyl)amino]cyclopentyl]methylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 927.96 g/mol, XLogP of 8.78, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-4-[[1-[methyl(prop-2-enoyl)amino]cyclopentyl]methylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166550314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).