2-[(2S)-4-[7-(2,3-difluorophenyl)-2-[(1-pyrrolidin-1-ylcyclopentyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C₃₂H₃₉F₂N₇O₂ — CID 155794018

About 2-[(2S)-4-[7-(2,3-difluorophenyl)-2-[(1-pyrrolidin-1-ylcyclopentyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(2,3-difluorophenyl)-2-[(1-pyrrolidin-1-ylcyclopentyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155794018) has the molecular formula C₃₂H₃₉F₂N₇O₂ and a molecular weight of 591.71 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(2,3-difluorophenyl)-2-[(1-pyrrolidin-1-ylcyclopentyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(2,3-difluorophenyl)-2-[(1-pyrrolidin-1-ylcyclopentyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155794018
• Molecular Formula: C₃₂H₃₉F₂N₇O₂
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.31
• IUPAC Name: 2-[(2S)-4-[7-(2,3-difluorophenyl)-2-[(1-pyrrolidin-1-ylcyclopentyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3(N4CCCC4)CCCC3)nc3c2CCN(c2cccc(F)c2F)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C32H39F2N7O2/c1-2-28(42)41-19-18-39(20-23(41)10-14-35)30-24-11-17-38(27-9-7-8-25(33)29(27)34)21-26(24)36-31(37-30)43-22-32(12-3-4-13-32)40-15-5-6-16-40/h2,7-9,23H,1,3-6,10-13,15-22H2/t23-/m0/s1
• InChIKey: OXMVHTPVLKCACL-QHCPKHFHSA-N
• XLogP: 4.22
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	4.22
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-[7-(2,3-difluorophenyl)-2-[(1-pyrrolidin-1-ylcyclopentyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(2,3-difluorophenyl)-2-[(1-pyrrolidin-1-ylcyclopentyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155794018) is 2-[(2S)-4-[7-(2,3-difluorophenyl)-2-[(1-pyrrolidin-1-ylcyclopentyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(2,3-difluorophenyl)-2-[(1-pyrrolidin-1-ylcyclopentyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(2,3-difluorophenyl)-2-[(1-pyrrolidin-1-ylcyclopentyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCC3(N4CCCC4)CCCC3)nc3c2CCN(c2cccc(F)c2F)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(2,3-difluorophenyl)-2-[(1-pyrrolidin-1-ylcyclopentyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is OXMVHTPVLKCACL-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H39F2N7O2/c1-2-28(42)41-19-18-39(20-23(41)10-14-35)30-24-11-17-38(27-9-7-8-25(33)29(27)34)21-26(24)36-31(37-30)43-22-32(12-3-4-13-32)40-15-5-6-16-40/h2,7-9,23H,1,3-6,10-13,15-22H2/t23-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(2,3-difluorophenyl)-2-[(1-pyrrolidin-1-ylcyclopentyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(2,3-difluorophenyl)-2-[(1-pyrrolidin-1-ylcyclopentyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 591.71 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(2,3-difluorophenyl)-2-[(1-pyrrolidin-1-ylcyclopentyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155794018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155794018 — identifiers, structure, computed properties (public domain)

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