2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-hydroxy-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C33H36ClF2N7O3 — CID 134340259

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-hydroxy-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-hydroxy-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 134340259) has the molecular formula C33H36ClF2N7O3 and a molecular weight of 652.15 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-hydroxy-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-hydroxy-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 134340259
• Molecular Formula: C33H36ClF2N7O3
• Molecular Weight: 652.15 g/mol
• Exact Mass: 651.25
• IUPAC Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-hydroxy-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCCN3CCCC(F)(F)C3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@]1(O)CC#N
• InChI: InChI=1S/C33H36ClF2N7O3/c1-2-28(44)43-17-16-42(22-33(43,45)12-13-37)30-24-10-15-41(27-9-4-7-23-6-3-8-25(34)29(23)27)20-26(24)38-31(39-30)46-19-18-40-14-5-11-32(35,36)21-40/h2-4,6-9,45H,1,5,10-12,14-22H2/t33-/m0/s1
• InChIKey: XNQBTPVMRNENIZ-XIFFEERXSA-N
• XLogP: 4.39
• TPSA: 109.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.15
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
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-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-hydroxy-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-hydroxy-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 134340259) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-hydroxy-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-hydroxy-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-hydroxy-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCCN3CCCC(F)(F)C3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@]1(O)CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-hydroxy-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is XNQBTPVMRNENIZ-XIFFEERXSA-N. The full InChI is InChI=1S/C33H36ClF2N7O3/c1-2-28(44)43-17-16-42(22-33(43,45)12-13-37)30-24-10-15-41(27-9-4-7-23-6-3-8-25(34)29(23)27)20-26(24)38-31(39-30)46-19-18-40-14-5-11-32(35,36)21-40/h2-4,6-9,45H,1,5,10-12,14-22H2/t33-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-hydroxy-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-hydroxy-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 652.15 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 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-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-hydroxy-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 134340259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).