2-[(2S)-4-[2-[2-(azepan-1-yl)ethoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C34H38ClF2N7O2 — CID 139455479

About 2-[(2S)-4-[2-[2-(azepan-1-yl)ethoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[2-(azepan-1-yl)ethoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 139455479) has the molecular formula C34H38ClF2N7O2 and a molecular weight of 650.17 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[2-(azepan-1-yl)ethoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[2-(azepan-1-yl)ethoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 139455479
• Molecular Formula: C34H38ClF2N7O2
• Molecular Weight: 650.17 g/mol
• Exact Mass: 649.27
• IUPAC Name: 2-[(2S)-4-[2-[2-(azepan-1-yl)ethoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCCN3CCCCCC3)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C34H38ClF2N7O2/c1-23(36)33(45)44-18-17-43(21-25(44)11-13-38)32-26-12-16-42(29-8-6-7-24-9-10-27(37)31(35)30(24)29)22-28(26)39-34(40-32)46-20-19-41-14-4-2-3-5-15-41/h6-10,25H,1-5,11-12,14-22H2/t25-/m0/s1
• InChIKey: XYGYPMIEQRYIIU-VWLOTQADSA-N
• XLogP: 5.65
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.17
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[2-[2-(azepan-1-yl)ethoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[2-[2-(azepan-1-yl)ethoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 139455479) is 2-[(2S)-4-[2-[2-(azepan-1-yl)ethoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[2-[2-(azepan-1-yl)ethoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[2-[2-(azepan-1-yl)ethoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCCN3CCCCCC3)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[2-[2-(azepan-1-yl)ethoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is XYGYPMIEQRYIIU-VWLOTQADSA-N. The full InChI is InChI=1S/C34H38ClF2N7O2/c1-23(36)33(45)44-18-17-43(21-25(44)11-13-38)32-26-12-16-42(29-8-6-7-24-9-10-27(37)31(35)30(24)29)22-28(26)39-34(40-32)46-20-19-41-14-4-2-3-5-15-41/h6-10,25H,1-5,11-12,14-22H2/t25-/m0/s1.

What are the key properties of 2-[(2S)-4-[2-[2-(azepan-1-yl)ethoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[2-[2-(azepan-1-yl)ethoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 650.17 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[2-(azepan-1-yl)ethoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 139455479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).