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

C36H40ClFN6O3 — CID 167317552

IUPAC1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,5-dimethyl-7,8-dihydropyrano[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)(C)OC(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F
InChIInChI=1S/C36H40ClFN6O3/c1-23(38)33(45)44-18-17-42(21-25(44)20-39-4)32-31-28(40-34(41-32)46-22-36-13-7-15-43(36)16-8-14-36)19-29(47-35(31,2)3)26-11-5-9-24-10-6-12-27(37)30(24)26/h5-6,9-12,25,29H,1,7-8,13-22H2,2-3H3/t25-,29?/m0/s1
InChIKeyOYJLNPOUCOUYHL-GMMLNUAGSA-N
MW659.21 g/mol
LogP6.26
Rot. Bonds7

About 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,5-dimethyl-7,8-dihydropyrano[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)-5,5-dimethyl-7,8-dihydropyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 167317552) has the molecular formula C36H40ClFN6O3 and a molecular weight of 659.21 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,5-dimethyl-7,8-dihydropyrano[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)-5,5-dimethyl-7,8-dihydropyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
PubChem CID167317552
Molecular FormulaC36H40ClFN6O3
Molecular Weight659.21 g/mol
Exact Mass658.28
IUPAC Name1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,5-dimethyl-7,8-dihydropyrano[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)(C)OC(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F
InChIInChI=1S/C36H40ClFN6O3/c1-23(38)33(45)44-18-17-42(21-25(44)20-39-4)32-31-28(40-34(41-32)46-22-36-13-7-15-43(36)16-8-14-36)19-29(47-35(31,2)3)26-11-5-9-24-10-6-12-27(37)30(24)26/h5-6,9-12,25,29H,1,7-8,13-22H2,2-3H3/t25-,29?/m0/s1
InChIKeyOYJLNPOUCOUYHL-GMMLNUAGSA-N
XLogP6.26
TPSA75.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.21
LogP ≤ 56.26
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)-5,5-dimethyl-7,8-dihydropyrano[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
US20250019387, Table 1a.349
CID 168260984
US20250019387, Table 1a.132
CID 168261875
US20250019387, Table 1a.48
CID 168261909
US20250019387, Table 1a.160
CID 169944470
US20250019387, Table 1a.212
CID 169944671
US20250019387, Table 1a.46
CID 175664044
US20250019387, Table 1a.188
CID 175664078
US20250019387, Table 1a.198
CID 175664079
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile
CID 138637756
1-[4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 138637999
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 138638000

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)-5,5-dimethyl-7,8-dihydropyrano[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)-5,5-dimethyl-7,8-dihydropyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 167317552) is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,5-dimethyl-7,8-dihydropyrano[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)-5,5-dimethyl-7,8-dihydropyrano[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)-5,5-dimethyl-7,8-dihydropyrano[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)(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)-5,5-dimethyl-7,8-dihydropyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The InChIKey is OYJLNPOUCOUYHL-GMMLNUAGSA-N. The full InChI is InChI=1S/C36H40ClFN6O3/c1-23(38)33(45)44-18-17-42(21-25(44)20-39-4)32-31-28(40-34(41-32)46-22-36-13-7-15-43(36)16-8-14-36)19-29(47-35(31,2)3)26-11-5-9-24-10-6-12-27(37)30(24)26/h5-6,9-12,25,29H,1,7-8,13-22H2,2-3H3/t25-,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)-5,5-dimethyl-7,8-dihydropyrano[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)-5,5-dimethyl-7,8-dihydropyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 659.21 g/mol, XLogP of 6.26, 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)-5,5-dimethyl-7,8-dihydropyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 167317552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).