2-[(2S)-4-[2-[[(1R,3R)-3-(dimethylamino)cyclopentyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C₃₅H₄₃N₇O₂ — CID 155793908

About 2-[(2S)-4-[2-[[(1R,3R)-3-(dimethylamino)cyclopentyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[(1R,3R)-3-(dimethylamino)cyclopentyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155793908) has the molecular formula C₃₅H₄₃N₇O₂ and a molecular weight of 593.78 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(1R,3R)-3-(dimethylamino)cyclopentyl]methoxy]-7-(8-methylnaphthalen-1-yl)-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-[2-[[(1R,3R)-3-(dimethylamino)cyclopentyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155793908
• Molecular Formula: C₃₅H₄₃N₇O₂
• Molecular Weight: 593.78 g/mol
• Exact Mass: 593.35
• IUPAC Name: 2-[(2S)-4-[2-[[(1R,3R)-3-(dimethylamino)cyclopentyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CC[C@@H](N(C)C)C3)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C35H43N7O2/c1-5-32(43)42-19-18-41(21-28(42)14-16-36)34-29-15-17-40(31-11-7-10-26-9-6-8-24(2)33(26)31)22-30(29)37-35(38-34)44-23-25-12-13-27(20-25)39(3)4/h5-11,25,27-28H,1,12-15,17-23H2,2-4H3/t25-,27-,28+/m1/s1
• InChIKey: HUOAWAFHSDELAP-KZQOYIJHSA-N
• XLogP: 4.73
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.78
LogP ≤ 5	4.73
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-[[(1R,3R)-3-(dimethylamino)cyclopentyl]methoxy]-7-(8-methylnaphthalen-1-yl)-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-[2-[[(1R,3R)-3-(dimethylamino)cyclopentyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155793908) is 2-[(2S)-4-[2-[[(1R,3R)-3-(dimethylamino)cyclopentyl]methoxy]-7-(8-methylnaphthalen-1-yl)-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-[2-[[(1R,3R)-3-(dimethylamino)cyclopentyl]methoxy]-7-(8-methylnaphthalen-1-yl)-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-[2-[[(1R,3R)-3-(dimethylamino)cyclopentyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CC[C@@H](N(C)C)C3)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N.

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

The InChIKey is HUOAWAFHSDELAP-KZQOYIJHSA-N. The full InChI is InChI=1S/C35H43N7O2/c1-5-32(43)42-19-18-41(21-28(42)14-16-36)34-29-15-17-40(31-11-7-10-26-9-6-8-24(2)33(26)31)22-30(29)37-35(38-34)44-23-25-12-13-27(20-25)39(3)4/h5-11,25,27-28H,1,12-15,17-23H2,2-4H3/t25-,27-,28+/m1/s1.

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

2-[(2S)-4-[2-[[(1R,3R)-3-(dimethylamino)cyclopentyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 593.78 g/mol, XLogP of 4.73, 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-[[(1R,3R)-3-(dimethylamino)cyclopentyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155793908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155793908 — identifiers, structure, computed properties (public domain)

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