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

C35H45Cl2N7O2 — CID 155793921

About 2-[(2S)-4-[7-(2,3-dichlorophenyl)-2-[[1-(1-propan-2-ylpyrrolidin-3-yl)cyclopentyl]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-dichlorophenyl)-2-[[1-(1-propan-2-ylpyrrolidin-3-yl)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155793921) has the molecular formula C35H45Cl2N7O2 and a molecular weight of 666.70 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(2,3-dichlorophenyl)-2-[[1-(1-propan-2-ylpyrrolidin-3-yl)cyclopentyl]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-dichlorophenyl)-2-[[1-(1-propan-2-ylpyrrolidin-3-yl)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155793921
• Molecular Formula: C35H45Cl2N7O2
• Molecular Weight: 666.70 g/mol
• Exact Mass: 665.30
• IUPAC Name: 2-[(2S)-4-[7-(2,3-dichlorophenyl)-2-[[1-(1-propan-2-ylpyrrolidin-3-yl)cyclopentyl]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(C4CCN(C(C)C)C4)CCCC3)nc3c2CCN(c2cccc(Cl)c2Cl)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C35H45Cl2N7O2/c1-4-31(45)44-19-18-43(21-26(44)10-15-38)33-27-12-17-42(30-9-7-8-28(36)32(30)37)22-29(27)39-34(40-33)46-23-35(13-5-6-14-35)25-11-16-41(20-25)24(2)3/h4,7-9,24-26H,1,5-6,10-14,16-23H2,2-3H3/t25?,26-/m0/s1
• InChIKey: BPXWXJXSYSZWFK-AMVUTOCUSA-N
• XLogP: 6.13
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.70
LogP ≤ 5	6.13
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-dichlorophenyl)-2-[[1-(1-propan-2-ylpyrrolidin-3-yl)cyclopentyl]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-dichlorophenyl)-2-[[1-(1-propan-2-ylpyrrolidin-3-yl)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155793921) is 2-[(2S)-4-[7-(2,3-dichlorophenyl)-2-[[1-(1-propan-2-ylpyrrolidin-3-yl)cyclopentyl]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-dichlorophenyl)-2-[[1-(1-propan-2-ylpyrrolidin-3-yl)cyclopentyl]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-dichlorophenyl)-2-[[1-(1-propan-2-ylpyrrolidin-3-yl)cyclopentyl]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(C4CCN(C(C)C)C4)CCCC3)nc3c2CCN(c2cccc(Cl)c2Cl)C3)C[C@@H]1CC#N.

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

The InChIKey is BPXWXJXSYSZWFK-AMVUTOCUSA-N. The full InChI is InChI=1S/C35H45Cl2N7O2/c1-4-31(45)44-19-18-43(21-26(44)10-15-38)33-27-12-17-42(30-9-7-8-28(36)32(30)37)22-29(27)39-34(40-33)46-23-35(13-5-6-14-35)25-11-16-41(20-25)24(2)3/h4,7-9,24-26H,1,5-6,10-14,16-23H2,2-3H3/t25?,26-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(2,3-dichlorophenyl)-2-[[1-(1-propan-2-ylpyrrolidin-3-yl)cyclopentyl]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-dichlorophenyl)-2-[[1-(1-propan-2-ylpyrrolidin-3-yl)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 666.70 g/mol, XLogP of 6.13, 9 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-dichlorophenyl)-2-[[1-(1-propan-2-ylpyrrolidin-3-yl)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155793921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).