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

C33H39N7O3 — CID 134326097

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

2-[(2S)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[1-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 134326097) has the molecular formula C33H39N7O3 and a molecular weight of 581.72 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[1-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-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-(3-hydroxynaphthalen-1-yl)-2-[1-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 134326097
• Molecular Formula: C33H39N7O3
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.31
• IUPAC Name: 2-[(2S)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[1-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-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)[C@H]3CCCN3C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C33H39N7O3/c1-4-31(42)40-17-16-39(20-24(40)11-13-34)32-27-12-15-38(30-19-25(41)18-23-8-5-6-9-26(23)30)21-28(27)35-33(36-32)43-22(2)29-10-7-14-37(29)3/h4-6,8-9,18-19,22,24,29,41H,1,7,10-12,14-17,20-21H2,2-3H3/t22?,24-,29+/m0/s1
• InChIKey: MVPNXXIEHBIMFS-SOABOUKKSA-N
• XLogP: 3.88
• TPSA: 109.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	3.88
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-(3-hydroxynaphthalen-1-yl)-2-[1-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-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-(3-hydroxynaphthalen-1-yl)-2-[1-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 134326097) is 2-[(2S)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[1-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-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-(3-hydroxynaphthalen-1-yl)-2-[1-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-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-(3-hydroxynaphthalen-1-yl)-2-[1-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-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)[C@H]3CCCN3C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)C[C@@H]1CC#N.

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

The InChIKey is MVPNXXIEHBIMFS-SOABOUKKSA-N. The full InChI is InChI=1S/C33H39N7O3/c1-4-31(42)40-17-16-39(20-24(40)11-13-34)32-27-12-15-38(30-19-25(41)18-23-8-5-6-9-26(23)30)21-28(27)35-33(36-32)43-22(2)29-10-7-14-37(29)3/h4-6,8-9,18-19,22,24,29,41H,1,7,10-12,14-17,20-21H2,2-3H3/t22?,24-,29+/m0/s1.

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

2-[(2S)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[1-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 581.72 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[1-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 134326097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).