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

C35H38ClFN6O3 — CID 164735309

IUPAC1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-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)nc3c2C(C)OC(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F
InChIInChI=1S/C35H38ClFN6O3/c1-22(37)33(44)43-17-16-41(20-25(43)19-38-3)32-30-23(2)46-29(26-10-4-8-24-9-5-11-27(36)31(24)26)18-28(30)39-34(40-32)45-21-35-12-6-14-42(35)15-7-13-35/h4-5,8-11,23,25,29H,1,6-7,12-21H2,2H3/t23?,25-,29?/m0/s1
InChIKeyJVRWGFSLTDGFLN-WJUIDTOWSA-N
MW645.18 g/mol
LogP6.09
Rot. Bonds7

About 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-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-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 164735309) has the molecular formula C35H38ClFN6O3 and a molecular weight of 645.18 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-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-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
PubChem CID164735309
Molecular FormulaC35H38ClFN6O3
Molecular Weight645.18 g/mol
Exact Mass644.27
IUPAC Name1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-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)nc3c2C(C)OC(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F
InChIInChI=1S/C35H38ClFN6O3/c1-22(37)33(44)43-17-16-41(20-25(43)19-38-3)32-30-23(2)46-29(26-10-4-8-24-9-5-11-27(36)31(24)26)18-28(30)39-34(40-32)45-21-35-12-6-14-42(35)15-7-13-35/h4-5,8-11,23,25,29H,1,6-7,12-21H2,2H3/t23?,25-,29?/m0/s1
InChIKeyJVRWGFSLTDGFLN-WJUIDTOWSA-N
XLogP6.09
TPSA75.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.18
LogP ≤ 56.09
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-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Talorasib
CID 156461318
US20250019387, Example 252
CID 168260405
US20250019387, Table 1a.339
CID 168260866
US20250019387, Table 1a.349
CID 168260984
US20250019387, Table 1a.132
CID 168261875
US20250019387, Table 1a.48
CID 168261909
US20250019387, Table 1a.156
CID 169944420
US20250019387, Table 1a.160
CID 169944470
US20250019387, Table 1a.212
CID 169944671
US20250019387, Table 1a.376
CID 169945638
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-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-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 164735309) is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-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-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-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-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-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)nc3c2C(C)OC(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F.
What is the InChIKey of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-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 JVRWGFSLTDGFLN-WJUIDTOWSA-N. The full InChI is InChI=1S/C35H38ClFN6O3/c1-22(37)33(44)43-17-16-41(20-25(43)19-38-3)32-30-23(2)46-29(26-10-4-8-24-9-5-11-27(36)31(24)26)18-28(30)39-34(40-32)45-21-35-12-6-14-42(35)15-7-13-35/h4-5,8-11,23,25,29H,1,6-7,12-21H2,2H3/t23?,25-,29?/m0/s1.
What are the key properties of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-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-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-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 645.18 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-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 164735309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).