2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C35H41N7O2 — CID 155344697

About 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155344697) has the molecular formula C35H41N7O2 and a molecular weight of 591.76 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-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-(8-methylnaphthalen-1-yl)-2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155344697
• Molecular Formula: C35H41N7O2
• Molecular Weight: 591.76 g/mol
• Exact Mass: 591.33
• IUPAC Name: 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC3([C@@H]4CCCN4C)CC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C35H41N7O2/c1-4-31(43)42-21-20-41(22-26(42)13-17-36)33-27-14-19-40(29-11-6-10-25-9-5-8-24(2)32(25)29)23-28(27)37-34(38-33)44-35(15-16-35)30-12-7-18-39(30)3/h4-6,8-11,26,30H,1,7,12-16,18-23H2,2-3H3/t26-,30-/m0/s1
• InChIKey: RYILEKFMQHKEGW-YZNIXAGQSA-N
• XLogP: 4.62
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.76
LogP ≤ 5	4.62
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-(8-methylnaphthalen-1-yl)-2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-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-(8-methylnaphthalen-1-yl)-2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155344697) is 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-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-(8-methylnaphthalen-1-yl)-2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-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-(8-methylnaphthalen-1-yl)-2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC3([C@@H]4CCCN4C)CC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N.

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

The InChIKey is RYILEKFMQHKEGW-YZNIXAGQSA-N. The full InChI is InChI=1S/C35H41N7O2/c1-4-31(43)42-21-20-41(22-26(42)13-17-36)33-27-14-19-40(29-11-6-10-25-9-5-8-24(2)32(25)29)23-28(27)37-34(38-33)44-35(15-16-35)30-12-7-18-39(30)3/h4-6,8-11,26,30H,1,7,12-16,18-23H2,2-3H3/t26-,30-/m0/s1.

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

2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 591.76 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155344697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).