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-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)but-2-enoyl]piperazin-2-yl]acetonitrile

C40H45ClF2N8O2 — CID 170195242

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-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-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-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)but-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 170195242) has the molecular formula C40H45ClF2N8O2 and a molecular weight of 743.30 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-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-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-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)but-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 170195242
• Molecular Formula: C40H45ClF2N8O2
• Molecular Weight: 743.30 g/mol
• Exact Mass: 742.33
• 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-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-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/CN1CC2C(C1)C2(F)F
• InChI: InChI=1S/C40H45ClF2N8O2/c41-32-8-1-6-27-7-2-9-34(36(27)32)48-19-12-29-33(25-48)45-38(53-26-39-13-4-17-50(39)18-5-14-39)46-37(29)49-20-21-51(28(22-49)11-15-44)35(52)10-3-16-47-23-30-31(24-47)40(30,42)43/h1-3,6-10,28,30-31H,4-5,11-14,16-26H2/b10-3+/t28-,30?,31?/m0/s1
• InChIKey: WDBGYIOTDJBEQD-GZXJWAFFSA-N
• XLogP: 5.54
• 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	743.30
LogP ≤ 5	5.54
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-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-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-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)but-2-enoyl]piperazin-2-yl]acetonitrile (CID 170195242) 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-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-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-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-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-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-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/CN1CC2C(C1)C2(F)F.

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-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is WDBGYIOTDJBEQD-GZXJWAFFSA-N. The full InChI is InChI=1S/C40H45ClF2N8O2/c41-32-8-1-6-27-7-2-9-34(36(27)32)48-19-12-29-33(25-48)45-38(53-26-39-13-4-17-50(39)18-5-14-39)46-37(29)49-20-21-51(28(22-49)11-15-44)35(52)10-3-16-47-23-30-31(24-47)40(30,42)43/h1-3,6-10,28,30-31H,4-5,11-14,16-26H2/b10-3+/t28-,30?,31?/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-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-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-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)but-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 743.30 g/mol, XLogP of 5.54, 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-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)but-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 170195242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).