1-[(2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

C34H36ClFN6O3 — CID 164735375

IUPAC1-[(2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OCC34CCCN3CCC4)nc3c2CO[C@H](c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F
InChIInChI=1S/C34H36ClFN6O3/c1-22(36)32(43)42-16-15-40(19-24(42)18-37-2)31-26-20-44-29(25-9-3-7-23-8-4-10-27(35)30(23)25)17-28(26)38-33(39-31)45-21-34-11-5-13-41(34)14-6-12-34/h3-4,7-10,24,29H,1,5-6,11-21H2/t24-,29-/m0/s1
InChIKeyNZVLOWJLAXACAY-OUTSHDOLSA-N
MW631.15 g/mol
LogP5.52
Rot. Bonds7

About 1-[(2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[(2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 164735375) has the molecular formula C34H36ClFN6O3 and a molecular weight of 631.15 g/mol. Its IUPAC name is 1-[(2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
PubChem CID164735375
Molecular FormulaC34H36ClFN6O3
Molecular Weight631.15 g/mol
Exact Mass630.25
IUPAC Name1-[(2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OCC34CCCN3CCC4)nc3c2CO[C@H](c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F
InChIInChI=1S/C34H36ClFN6O3/c1-22(36)32(43)42-16-15-40(19-24(42)18-37-2)31-26-20-44-29(25-9-3-7-23-8-4-10-27(35)30(23)25)17-28(26)38-33(39-31)45-21-34-11-5-13-41(34)14-6-12-34/h3-4,7-10,24,29H,1,5-6,11-21H2/t24-,29-/m0/s1
InChIKeyNZVLOWJLAXACAY-OUTSHDOLSA-N
XLogP5.52
TPSA75.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.15
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one with MolForge

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Related Compounds

Talorasib
CID 156461318
US20240109893, Example 904
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US20250019387, Table 1a.349
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US20250019387, Table 1a.132
CID 168261875
US20250019387, Table 1a.48
CID 168261909
US20250019387, Table 1a.160
CID 169944470
US20250019387, Table 1a.212
CID 169944671
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-morpholin-4-ylbut-2-enoyl]piperazin-2-yl]acetonitrile
CID 170194849
US20250019387, Table 1a.6
CID 175664033
US20250019387, Table 1a.46
CID 175664044
US20250019387, Table 1a.188
CID 175664078
US20250019387, Table 1a.198
CID 175664079

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The IUPAC name of 1-[(2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 164735375) is 1-[(2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-[(2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OCC34CCCN3CCC4)nc3c2CO[C@H](c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F.
What is the InChIKey of 1-[(2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The InChIKey is NZVLOWJLAXACAY-OUTSHDOLSA-N. The full InChI is InChI=1S/C34H36ClFN6O3/c1-22(36)32(43)42-16-15-40(19-24(42)18-37-2)31-26-20-44-29(25-9-3-7-23-8-4-10-27(35)30(23)25)17-28(26)38-33(39-31)45-21-34-11-5-13-41(34)14-6-12-34/h3-4,7-10,24,29H,1,5-6,11-21H2/t24-,29-/m0/s1.
What are the key properties of 1-[(2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?
1-[(2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 631.15 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 164735375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).