8-ethynyl-7-fluoro-1-[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]-2H-isoquinolin-3-one

C32H32F3N7O2 — CID 166550778

IUPAC8-ethynyl-7-fluoro-1-[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]-2H-isoquinolin-3-one
SMILESC#Cc1c(F)ccc2cc(=O)[nH]c(-c3ncc4c(N(C)C[C@@H]5CCCN5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C32H32F3N7O2/c1-3-21-23(34)8-7-18-12-24(43)38-28(25(18)21)29-26(35)27-22(14-37-29)30(41(2)16-20-6-4-10-36-20)40-31(39-27)44-17-32-9-5-11-42(32)15-19(33)13-32/h1,7-8,12,14,19-20,36H,4-6,9-11,13,15-17H2,2H3,(H,38,43)/t19-,20+,32+/m1/s1
InChIKeyWPLJKKVNGUPKAA-UEKCHLGVSA-N
MW603.65 g/mol
LogP3.94
Rot. Bonds7

About 8-ethynyl-7-fluoro-1-[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]-2H-isoquinolin-3-one

8-ethynyl-7-fluoro-1-[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]-2H-isoquinolin-3-one (PubChem CID 166550778) has the molecular formula C32H32F3N7O2 and a molecular weight of 603.65 g/mol. Its IUPAC name is 8-ethynyl-7-fluoro-1-[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]-2H-isoquinolin-3-one.

Molecular Properties

Compound Name8-ethynyl-7-fluoro-1-[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]-2H-isoquinolin-3-one
PubChem CID166550778
Molecular FormulaC32H32F3N7O2
Molecular Weight603.65 g/mol
Exact Mass603.26
IUPAC Name8-ethynyl-7-fluoro-1-[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]-2H-isoquinolin-3-one
SMILESC#Cc1c(F)ccc2cc(=O)[nH]c(-c3ncc4c(N(C)C[C@@H]5CCCN5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C32H32F3N7O2/c1-3-21-23(34)8-7-18-12-24(43)38-28(25(18)21)29-26(35)27-22(14-37-29)30(41(2)16-20-6-4-10-36-20)40-31(39-27)44-17-32-9-5-11-42(32)15-19(33)13-32/h1,7-8,12,14,19-20,36H,4-6,9-11,13,15-17H2,2H3,(H,38,43)/t19-,20+,32+/m1/s1
InChIKeyWPLJKKVNGUPKAA-UEKCHLGVSA-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 8-ethynyl-7-fluoro-1-[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]-2H-isoquinolin-3-one with MolForge

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Related Compounds

4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine
CID 162369735
US11453683, Example 179
CID 156124706
US11453683, Example 281
CID 156125086
US11453683, Example 189
CID 156125087
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 164521255
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 164521436
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidine
CID 164521791
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 164521825
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 166632182
US11453683, Example 426
CID 156124749
US11453683, Example 381
CID 156125170
US11453683, Example 439
CID 156125287

Frequently Asked Questions

What is the IUPAC name of 8-ethynyl-7-fluoro-1-[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]-2H-isoquinolin-3-one?
The IUPAC name of 8-ethynyl-7-fluoro-1-[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]-2H-isoquinolin-3-one (CID 166550778) is 8-ethynyl-7-fluoro-1-[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]-2H-isoquinolin-3-one.
What is the SMILES notation for 8-ethynyl-7-fluoro-1-[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]-2H-isoquinolin-3-one?
The canonical SMILES for 8-ethynyl-7-fluoro-1-[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]-2H-isoquinolin-3-one is C#Cc1c(F)ccc2cc(=O)[nH]c(-c3ncc4c(N(C)C[C@@H]5CCCN5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.
What is the InChIKey of 8-ethynyl-7-fluoro-1-[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]-2H-isoquinolin-3-one?
The InChIKey is WPLJKKVNGUPKAA-UEKCHLGVSA-N. The full InChI is InChI=1S/C32H32F3N7O2/c1-3-21-23(34)8-7-18-12-24(43)38-28(25(18)21)29-26(35)27-22(14-37-29)30(41(2)16-20-6-4-10-36-20)40-31(39-27)44-17-32-9-5-11-42(32)15-19(33)13-32/h1,7-8,12,14,19-20,36H,4-6,9-11,13,15-17H2,2H3,(H,38,43)/t19-,20+,32+/m1/s1.
What are the key properties of 8-ethynyl-7-fluoro-1-[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]-2H-isoquinolin-3-one?
8-ethynyl-7-fluoro-1-[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]-2H-isoquinolin-3-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 8-ethynyl-7-fluoro-1-[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]-2H-isoquinolin-3-one is sourced from PubChem (CID 166550778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).