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-(4,4-difluoropiperidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile

C40H47ClF2N8O2 — CID 170198351

About 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-(4,4-difluoropiperidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile

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-(4,4-difluoropiperidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 170198351) has the molecular formula C40H47ClF2N8O2 and a molecular weight of 745.32 g/mol. Its IUPAC name is 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-(4,4-difluoropiperidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 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-(4,4-difluoropiperidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 170198351
• Molecular Formula: C40H47ClF2N8O2
• Molecular Weight: 745.32 g/mol
• Exact Mass: 744.35
• IUPAC Name: 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-(4,4-difluoropiperidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: N#CC[C@H]1CN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)/C=C/CN1CCC(F)(F)CC1
• InChI: InChI=1S/C40H47ClF2N8O2/c41-32-8-1-6-29-7-2-9-34(36(29)32)48-21-12-31-33(27-48)45-38(53-28-39-13-4-19-50(39)20-5-14-39)46-37(31)49-24-25-51(30(26-49)11-17-44)35(52)10-3-18-47-22-15-40(42,43)16-23-47/h1-3,6-10,30H,4-5,11-16,18-28H2/b10-3+/t30-/m0/s1
• InChIKey: WYISJRWYBLOISY-ZKBJDZFASA-N
• XLogP: 6.07
• TPSA: 92.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.32
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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-(4,4-difluoropiperidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 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-(4,4-difluoropiperidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile (CID 170198351) is 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-(4,4-difluoropiperidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 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-(4,4-difluoropiperidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 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-(4,4-difluoropiperidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile is N#CC[C@H]1CN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)/C=C/CN1CCC(F)(F)CC1.

What is the InChIKey of 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-(4,4-difluoropiperidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is WYISJRWYBLOISY-ZKBJDZFASA-N. The full InChI is InChI=1S/C40H47ClF2N8O2/c41-32-8-1-6-29-7-2-9-34(36(29)32)48-21-12-31-33(27-48)45-38(53-28-39-13-4-19-50(39)20-5-14-39)46-37(31)49-24-25-51(30(26-49)11-17-44)35(52)10-3-18-47-22-15-40(42,43)16-23-47/h1-3,6-10,30H,4-5,11-16,18-28H2/b10-3+/t30-/m0/s1.

What are the key properties of 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-(4,4-difluoropiperidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?

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-(4,4-difluoropiperidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 745.32 g/mol, XLogP of 6.07, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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-(4,4-difluoropiperidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 170198351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).