7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C36H49FN4O4Si — CID 169013158

IUPAC7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOCOc1cc(N2CCc3c(nc(OC[C@@H]4CCCN4C)[nH]c3=O)C2)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1
InChIInChI=1S/C36H49FN4O4Si/c1-23(2)46(24(3)4,25(5)6)17-14-29-31(37)12-11-26-18-28(45-22-43-8)19-33(34(26)29)41-16-13-30-32(20-41)38-36(39-35(30)42)44-21-27-10-9-15-40(27)7/h11-12,18-19,23-25,27H,9-10,13,15-16,20-22H2,1-8H3,(H,38,39,42)/t27-/m0/s1
InChIKeyHABGCNYCINUKMH-MHZLTWQESA-N
MW648.90 g/mol
LogP6.65
Rot. Bonds10

About 7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 169013158) has the molecular formula C36H49FN4O4Si and a molecular weight of 648.90 g/mol. Its IUPAC name is 7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID169013158
Molecular FormulaC36H49FN4O4Si
Molecular Weight648.90 g/mol
Exact Mass648.35
IUPAC Name7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOCOc1cc(N2CCc3c(nc(OC[C@@H]4CCCN4C)[nH]c3=O)C2)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1
InChIInChI=1S/C36H49FN4O4Si/c1-23(2)46(24(3)4,25(5)6)17-14-29-31(37)12-11-26-18-28(45-22-43-8)19-33(34(26)29)41-16-13-30-32(20-41)38-36(39-35(30)42)44-21-27-10-9-15-40(27)7/h11-12,18-19,23-25,27H,9-10,13,15-16,20-22H2,1-8H3,(H,38,39,42)/t27-/m0/s1
InChIKeyHABGCNYCINUKMH-MHZLTWQESA-N
XLogP6.65
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.90
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-fluoro-8-[4-(8-fluoro-3-methyl-3,4-dihydro-1H-2,6-naphthyridin-2-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane
CID 169013118
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 167179771
7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-4-[(2R)-2-methylazetidin-1-yl]-2-methylsulfinylpyrano[4,3-d]pyrimidin-5-one
CID 171105716
N-[1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]azepan-3-yl]prop-2-enamide
CID 166550902
(6R,7R)-13-fluoro-12-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-16-methylsulfanyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol
CID 170726786
N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide
CID 166550843
N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide
CID 176735437
2-[2-fluoro-8-(14-fluoro-17-methylsulfonyl-5-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl)-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane
CID 172597670
2-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethynyl-tri(propan-2-yl)silane
CID 175916525
9-[2,6,8-trifluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-1,3,9-triazaspiro[4.5]decan-2-one
CID 171063004
1-[[4-(azepan-1-yl)-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde
CID 177305556
tert-butyl (4R,7S,8S)-14-fluoro-13-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-17-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 171595508

Frequently Asked Questions

What is the IUPAC name of 7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 169013158) is 7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COCOc1cc(N2CCc3c(nc(OC[C@@H]4CCCN4C)[nH]c3=O)C2)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1.
What is the InChIKey of 7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is HABGCNYCINUKMH-MHZLTWQESA-N. The full InChI is InChI=1S/C36H49FN4O4Si/c1-23(2)46(24(3)4,25(5)6)17-14-29-31(37)12-11-26-18-28(45-22-43-8)19-33(34(26)29)41-16-13-30-32(20-41)38-36(39-35(30)42)44-21-27-10-9-15-40(27)7/h11-12,18-19,23-25,27H,9-10,13,15-16,20-22H2,1-8H3,(H,38,39,42)/t27-/m0/s1.
What are the key properties of 7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 648.90 g/mol, XLogP of 6.65, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 169013158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).