(2R)-1-[4-[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]piperazin-1-yl]-2-hydroxy-3-sulfanylpropan-1-one

C34H33F3N6O3S — CID 170452576

IUPAC(2R)-1-[4-[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]piperazin-1-yl]-2-hydroxy-3-sulfanylpropan-1-one
SMILESC#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCN(C(=O)[C@@H](O)CS)CC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C34H33F3N6O3S/c1-2-22-25(36)8-7-20-5-3-6-23(27(20)22)29-28(37)30-24(16-38-29)31(41-11-13-42(14-12-41)32(45)26(44)18-47)40-33(39-30)46-19-34-9-4-10-43(34)17-21(35)15-34/h1,3,5-8,16,21,26,44,47H,4,9-15,17-19H2/t21-,26+,34+/m1/s1
InChIKeyGWBOJDZLVFPTEU-LROAJGHSSA-N
MW662.74 g/mol
LogP4.00
Rot. Bonds7

About (2R)-1-[4-[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]piperazin-1-yl]-2-hydroxy-3-sulfanylpropan-1-one

(2R)-1-[4-[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]piperazin-1-yl]-2-hydroxy-3-sulfanylpropan-1-one (PubChem CID 170452576) has the molecular formula C34H33F3N6O3S and a molecular weight of 662.74 g/mol. Its IUPAC name is (2R)-1-[4-[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]piperazin-1-yl]-2-hydroxy-3-sulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-[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]piperazin-1-yl]-2-hydroxy-3-sulfanylpropan-1-one
PubChem CID170452576
Molecular FormulaC34H33F3N6O3S
Molecular Weight662.74 g/mol
Exact Mass662.23
IUPAC Name(2R)-1-[4-[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]piperazin-1-yl]-2-hydroxy-3-sulfanylpropan-1-one
SMILESC#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCN(C(=O)[C@@H](O)CS)CC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C34H33F3N6O3S/c1-2-22-25(36)8-7-20-5-3-6-23(27(20)22)29-28(37)30-24(16-38-29)31(41-11-13-42(14-12-41)32(45)26(44)18-47)40-33(39-30)46-19-34-9-4-10-43(34)17-21(35)15-34/h1,3,5-8,16,21,26,44,47H,4,9-15,17-19H2/t21-,26+,34+/m1/s1
InChIKeyGWBOJDZLVFPTEU-LROAJGHSSA-N
XLogP4.00
TPSA94.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.74
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R)-1-[4-[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]piperazin-1-yl]-2-hydroxy-3-sulfanylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[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]piperazin-1-yl]-2-hydroxy-3-sulfanylpropan-1-one?
The IUPAC name of (2R)-1-[4-[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]piperazin-1-yl]-2-hydroxy-3-sulfanylpropan-1-one (CID 170452576) is (2R)-1-[4-[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]piperazin-1-yl]-2-hydroxy-3-sulfanylpropan-1-one.
What is the SMILES notation for (2R)-1-[4-[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]piperazin-1-yl]-2-hydroxy-3-sulfanylpropan-1-one?
The canonical SMILES for (2R)-1-[4-[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]piperazin-1-yl]-2-hydroxy-3-sulfanylpropan-1-one is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCN(C(=O)[C@@H](O)CS)CC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.
What is the InChIKey of (2R)-1-[4-[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]piperazin-1-yl]-2-hydroxy-3-sulfanylpropan-1-one?
The InChIKey is GWBOJDZLVFPTEU-LROAJGHSSA-N. The full InChI is InChI=1S/C34H33F3N6O3S/c1-2-22-25(36)8-7-20-5-3-6-23(27(20)22)29-28(37)30-24(16-38-29)31(41-11-13-42(14-12-41)32(45)26(44)18-47)40-33(39-30)46-19-34-9-4-10-43(34)17-21(35)15-34/h1,3,5-8,16,21,26,44,47H,4,9-15,17-19H2/t21-,26+,34+/m1/s1.
What are the key properties of (2R)-1-[4-[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]piperazin-1-yl]-2-hydroxy-3-sulfanylpropan-1-one?
(2R)-1-[4-[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]piperazin-1-yl]-2-hydroxy-3-sulfanylpropan-1-one has a molecular weight of 662.74 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[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]piperazin-1-yl]-2-hydroxy-3-sulfanylpropan-1-one is sourced from PubChem (CID 170452576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).