8-ethynyl-7-fluoro-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-[[(2R)-piperidin-2-yl]methyl]amino]pyrido[4,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one

C33H34F3N7O2 — CID 166551091

IUPAC8-ethynyl-7-fluoro-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-[[(2R)-piperidin-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]5CCCCN5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C33H34F3N7O2/c1-3-22-24(35)9-8-19-13-25(44)39-29(26(19)22)30-27(36)28-23(15-38-30)31(42(2)17-21-7-4-5-11-37-21)41-32(40-28)45-18-33-10-6-12-43(33)16-20(34)14-33/h1,8-9,13,15,20-21,37H,4-7,10-12,14,16-18H2,2H3,(H,39,44)/t20-,21-,33+/m1/s1
InChIKeyARLLPJUTAAZFFE-DIMBFDALSA-N
MW617.68 g/mol
LogP4.33
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-[[(2R)-piperidin-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-[[(2R)-piperidin-2-yl]methyl]amino]pyrido[4,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one (PubChem CID 166551091) has the molecular formula C33H34F3N7O2 and a molecular weight of 617.68 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-[[(2R)-piperidin-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-[[(2R)-piperidin-2-yl]methyl]amino]pyrido[4,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one
PubChem CID166551091
Molecular FormulaC33H34F3N7O2
Molecular Weight617.68 g/mol
Exact Mass617.27
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-[[(2R)-piperidin-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]5CCCCN5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C33H34F3N7O2/c1-3-22-24(35)9-8-19-13-25(44)39-29(26(19)22)30-27(36)28-23(15-38-30)31(42(2)17-21-7-4-5-11-37-21)41-32(40-28)45-18-33-10-6-12-43(33)16-20(34)14-33/h1,8-9,13,15,20-21,37H,4-7,10-12,14,16-18H2,2H3,(H,39,44)/t20-,21-,33+/m1/s1
InChIKeyARLLPJUTAAZFFE-DIMBFDALSA-N
XLogP4.33
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.68
LogP ≤ 54.33
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-[[(2R)-piperidin-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-[[(2R)-piperidin-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-[[(2R)-piperidin-2-yl]methyl]amino]pyrido[4,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one (CID 166551091) 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-[[(2R)-piperidin-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-[[(2R)-piperidin-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-[[(2R)-piperidin-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]5CCCCN5)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-[[(2R)-piperidin-2-yl]methyl]amino]pyrido[4,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one?
The InChIKey is ARLLPJUTAAZFFE-DIMBFDALSA-N. The full InChI is InChI=1S/C33H34F3N7O2/c1-3-22-24(35)9-8-19-13-25(44)39-29(26(19)22)30-27(36)28-23(15-38-30)31(42(2)17-21-7-4-5-11-37-21)41-32(40-28)45-18-33-10-6-12-43(33)16-20(34)14-33/h1,8-9,13,15,20-21,37H,4-7,10-12,14,16-18H2,2H3,(H,39,44)/t20-,21-,33+/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-[[(2R)-piperidin-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-[[(2R)-piperidin-2-yl]methyl]amino]pyrido[4,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one has a molecular weight of 617.68 g/mol, XLogP of 4.33, 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-[[(2R)-piperidin-2-yl]methyl]amino]pyrido[4,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one is sourced from PubChem (CID 166551091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).