2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)pyrido[2,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C33H37FN8O2 — CID 169323517

About 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)pyrido[2,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)pyrido[2,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 169323517) has the molecular formula C33H37FN8O2 and a molecular weight of 596.71 g/mol. Its IUPAC name is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)pyrido[2,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)pyrido[2,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 169323517
• Molecular Formula: C33H37FN8O2
• Molecular Weight: 596.71 g/mol
• Exact Mass: 596.30
• IUPAC Name: 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)pyrido[2,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3nc(-c4cncc5c4CCCC5)ccc23)C[C@@H]1CC#N
• InChI: InChI=1S/C33H37FN8O2/c1-22(34)31(43)42-17-16-40(20-24(42)10-13-35)30-26-8-9-28(27-19-36-18-23-6-2-3-7-25(23)27)37-29(26)38-32(39-30)44-21-33-11-4-14-41(33)15-5-12-33/h8-9,18-19,24H,1-7,10-12,14-17,20-21H2/t24-/m0/s1
• InChIKey: IFWHTXJGXBNJKB-DEOSSOPVSA-N
• XLogP: 4.39
• TPSA: 111.37 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.71
LogP ≤ 5	4.39
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)-1-(2-fluoroprop-2-enoyl)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)pyrido[2,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)pyrido[2,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 169323517) is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)pyrido[2,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)pyrido[2,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)pyrido[2,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3nc(-c4cncc5c4CCCC5)ccc23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)pyrido[2,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The InChIKey is IFWHTXJGXBNJKB-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H37FN8O2/c1-22(34)31(43)42-17-16-40(20-24(42)10-13-35)30-26-8-9-28(27-19-36-18-23-6-2-3-7-25(23)27)37-29(26)38-32(39-30)44-21-33-11-4-14-41(33)15-5-12-33/h8-9,18-19,24H,1-7,10-12,14-17,20-21H2/t24-/m0/s1.

What are the key properties of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)pyrido[2,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)pyrido[2,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 596.71 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)pyrido[2,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 169323517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).