5-ethynyl-6-fluoro-4-[8-fluoro-2-(4-hydroxy-4-methylpiperidin-1-yl)-4-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pyrido[4,3-d]pyrimidin-7-yl]-1H-quinolin-2-one

C30H31F2N7O2 — CID 166550442

IUPAC5-ethynyl-6-fluoro-4-[8-fluoro-2-(4-hydroxy-4-methylpiperidin-1-yl)-4-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pyrido[4,3-d]pyrimidin-7-yl]-1H-quinolin-2-one
SMILESC#Cc1c(F)ccc2[nH]c(=O)cc(-c3ncc4c(N(C)C[C@@H]5CCCN5)nc(N5CCC(C)(O)CC5)nc4c3F)c12
InChIInChI=1S/C30H31F2N7O2/c1-4-18-21(31)7-8-22-24(18)19(14-23(40)35-22)26-25(32)27-20(15-34-26)28(38(3)16-17-6-5-11-33-17)37-29(36-27)39-12-9-30(2,41)10-13-39/h1,7-8,14-15,17,33,41H,5-6,9-13,16H2,2-3H3,(H,35,40)/t17-/m0/s1
InChIKeyMFIIMSQHCDGFGH-KRWDZBQOSA-N
MW559.62 g/mol
LogP3.33
Rot. Bonds5

About 5-ethynyl-6-fluoro-4-[8-fluoro-2-(4-hydroxy-4-methylpiperidin-1-yl)-4-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pyrido[4,3-d]pyrimidin-7-yl]-1H-quinolin-2-one

5-ethynyl-6-fluoro-4-[8-fluoro-2-(4-hydroxy-4-methylpiperidin-1-yl)-4-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pyrido[4,3-d]pyrimidin-7-yl]-1H-quinolin-2-one (PubChem CID 166550442) has the molecular formula C30H31F2N7O2 and a molecular weight of 559.62 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[8-fluoro-2-(4-hydroxy-4-methylpiperidin-1-yl)-4-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pyrido[4,3-d]pyrimidin-7-yl]-1H-quinolin-2-one.

Molecular Properties

Compound Name5-ethynyl-6-fluoro-4-[8-fluoro-2-(4-hydroxy-4-methylpiperidin-1-yl)-4-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pyrido[4,3-d]pyrimidin-7-yl]-1H-quinolin-2-one
PubChem CID166550442
Molecular FormulaC30H31F2N7O2
Molecular Weight559.62 g/mol
Exact Mass559.25
IUPAC Name5-ethynyl-6-fluoro-4-[8-fluoro-2-(4-hydroxy-4-methylpiperidin-1-yl)-4-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pyrido[4,3-d]pyrimidin-7-yl]-1H-quinolin-2-one
SMILESC#Cc1c(F)ccc2[nH]c(=O)cc(-c3ncc4c(N(C)C[C@@H]5CCCN5)nc(N5CCC(C)(O)CC5)nc4c3F)c12
InChIInChI=1S/C30H31F2N7O2/c1-4-18-21(31)7-8-22-24(18)19(14-23(40)35-22)26-25(32)27-20(15-34-26)28(38(3)16-17-6-5-11-33-17)37-29(36-27)39-12-9-30(2,41)10-13-39/h1,7-8,14-15,17,33,41H,5-6,9-13,16H2,2-3H3,(H,35,40)/t17-/m0/s1
InChIKeyMFIIMSQHCDGFGH-KRWDZBQOSA-N
XLogP3.33
TPSA110.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.62
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pyrido[4,3-d]pyrimidin-7-yl]-1H-quinolin-2-one
CID 166550294
5-ethynyl-6-fluoro-4-[8-fluoro-4-[methyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]-2-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 166551239
7-[8-ethynyl-7-fluoro-3-(trifluoromethyl)naphthalen-1-yl]-8-fluoro-N-methyl-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[[(2S)-piperidin-2-yl]methyl]pyrido[4,3-d]pyrimidin-4-amine
CID 166550493
1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]-4-methylpiperidin-4-ol
CID 166550400
1-[(2R)-2-[[[2-[3-(dimethylamino)azetidin-1-yl]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]-3-hydroxy-3-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 166551271
1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]-3,3-dimethylpyrrolidin-1-yl]prop-2-en-1-one
CID 166550718
4-[4-amino-2-(1,7-diazaspiro[4.4]nonan-7-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 169184904
(3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(piperidin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 171485375
CID 169184240
CID 169184240
5-ethynyl-6-fluoro-4-[8-fluoro-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 166551092
CID 169184159
CID 169184159
4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 167567267

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-2-(4-hydroxy-4-methylpiperidin-1-yl)-4-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pyrido[4,3-d]pyrimidin-7-yl]-1H-quinolin-2-one?
The IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-2-(4-hydroxy-4-methylpiperidin-1-yl)-4-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pyrido[4,3-d]pyrimidin-7-yl]-1H-quinolin-2-one (CID 166550442) is 5-ethynyl-6-fluoro-4-[8-fluoro-2-(4-hydroxy-4-methylpiperidin-1-yl)-4-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pyrido[4,3-d]pyrimidin-7-yl]-1H-quinolin-2-one.
What is the SMILES notation for 5-ethynyl-6-fluoro-4-[8-fluoro-2-(4-hydroxy-4-methylpiperidin-1-yl)-4-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pyrido[4,3-d]pyrimidin-7-yl]-1H-quinolin-2-one?
The canonical SMILES for 5-ethynyl-6-fluoro-4-[8-fluoro-2-(4-hydroxy-4-methylpiperidin-1-yl)-4-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pyrido[4,3-d]pyrimidin-7-yl]-1H-quinolin-2-one is C#Cc1c(F)ccc2[nH]c(=O)cc(-c3ncc4c(N(C)C[C@@H]5CCCN5)nc(N5CCC(C)(O)CC5)nc4c3F)c12.
What is the InChIKey of 5-ethynyl-6-fluoro-4-[8-fluoro-2-(4-hydroxy-4-methylpiperidin-1-yl)-4-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pyrido[4,3-d]pyrimidin-7-yl]-1H-quinolin-2-one?
The InChIKey is MFIIMSQHCDGFGH-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H31F2N7O2/c1-4-18-21(31)7-8-22-24(18)19(14-23(40)35-22)26-25(32)27-20(15-34-26)28(38(3)16-17-6-5-11-33-17)37-29(36-27)39-12-9-30(2,41)10-13-39/h1,7-8,14-15,17,33,41H,5-6,9-13,16H2,2-3H3,(H,35,40)/t17-/m0/s1.
What are the key properties of 5-ethynyl-6-fluoro-4-[8-fluoro-2-(4-hydroxy-4-methylpiperidin-1-yl)-4-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pyrido[4,3-d]pyrimidin-7-yl]-1H-quinolin-2-one?
5-ethynyl-6-fluoro-4-[8-fluoro-2-(4-hydroxy-4-methylpiperidin-1-yl)-4-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pyrido[4,3-d]pyrimidin-7-yl]-1H-quinolin-2-one has a molecular weight of 559.62 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-6-fluoro-4-[8-fluoro-2-(4-hydroxy-4-methylpiperidin-1-yl)-4-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pyrido[4,3-d]pyrimidin-7-yl]-1H-quinolin-2-one is sourced from PubChem (CID 166550442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).