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

C32H32F3N7O2 — CID 166550294

IUPAC5-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
SMILESC#Cc1c(F)ccc2[nH]c(=O)cc(-c3ncc4c(N(C)C[C@@H]5CCCN5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C32H32F3N7O2/c1-3-20-23(34)7-8-24-26(20)21(12-25(43)38-24)28-27(35)29-22(14-37-28)30(41(2)16-19-6-4-10-36-19)40-31(39-29)44-17-32-9-5-11-42(32)15-18(33)13-32/h1,7-8,12,14,18-19,36H,4-6,9-11,13,15-17H2,2H3,(H,38,43)/t18-,19+,32+/m1/s1
InChIKeyMYLAXCZIYVJQNM-MAZCQJGGSA-N
MW603.65 g/mol
LogP3.94
Rot. Bonds7

About 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

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 (PubChem CID 166550294) has the molecular formula C32H32F3N7O2 and a molecular weight of 603.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID166550294
Molecular FormulaC32H32F3N7O2
Molecular Weight603.65 g/mol
Exact Mass603.26
IUPAC Name5-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
SMILESC#Cc1c(F)ccc2[nH]c(=O)cc(-c3ncc4c(N(C)C[C@@H]5CCCN5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C32H32F3N7O2/c1-3-20-23(34)7-8-24-26(20)21(12-25(43)38-24)28-27(35)29-22(14-37-28)30(41(2)16-19-6-4-10-36-19)40-31(39-29)44-17-32-9-5-11-42(32)15-18(33)13-32/h1,7-8,12,14,18-19,36H,4-6,9-11,13,15-17H2,2H3,(H,38,43)/t18-,19+,32+/m1/s1
InChIKeyMYLAXCZIYVJQNM-MAZCQJGGSA-N
XLogP3.94
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.65
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl(spiro[2.2]pentan-2-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 172508197
4-[4-cyclopentylsulfanyl-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-ethynyl-6-fluoronaphthalen-2-ol
CID 169184761
7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-N-piperidin-4-ylpyrido[4,3-d]pyrimidin-4-amine
CID 170619004
4-[4-(diazinan-1-yl)-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-ethynyl-6-fluoronaphthalen-2-ol
CID 176727492
1-[(3S,4S)-3-[[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]-methylamino]-4-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 172577379
(1R,5S)-3-[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]-8-oxa-3-azabicyclo[3.2.1]octane
CID 175816134
5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 170439123
5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 169184876
1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-one
CID 166140000
N-[4-[4-(diazepan-1-yl)-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-ethynyl-6-fluoronaphthalen-2-yl]methanesulfonamide
CID 176727369
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#Cc1c(F)ccc2[nH]c(=O)cc(-c3ncc4c(N(C)C[C@@H]5CCCN5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.
What is the InChIKey of 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?
The InChIKey is MYLAXCZIYVJQNM-MAZCQJGGSA-N. The full InChI is InChI=1S/C32H32F3N7O2/c1-3-20-23(34)7-8-24-26(20)21(12-25(43)38-24)28-27(35)29-22(14-37-28)30(41(2)16-19-6-4-10-36-19)40-31(39-29)44-17-32-9-5-11-42(32)15-18(33)13-32/h1,7-8,12,14,18-19,36H,4-6,9-11,13,15-17H2,2H3,(H,38,43)/t18-,19+,32+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 603.65 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 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-[[(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 is sourced from PubChem (CID 166550294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).