2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C37H46N8O3 — CID 164519836

About 2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 164519836) has the molecular formula C37H46N8O3 and a molecular weight of 650.83 g/mol. Its IUPAC name is 2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 164519836
• Molecular Formula: C37H46N8O3
• Molecular Weight: 650.83 g/mol
• Exact Mass: 650.37
• IUPAC Name: 2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: CN(C)C/C=C/C(=O)N1CCN(c2nc(OCC3(N4CCCC4)CC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C37H46N8O3/c1-41(2)16-7-10-34(47)45-21-20-43(24-28(45)11-15-38)35-31-12-19-42(33-23-29(46)22-27-8-3-4-9-30(27)33)25-32(31)39-36(40-35)48-26-37(13-14-37)44-17-5-6-18-44/h3-4,7-10,22-23,28,46H,5-6,11-14,16-21,24-26H2,1-2H3/b10-7+/t28-/m0/s1
• InChIKey: GURMNBAOHOYAQW-WBYFNBFHSA-N
• XLogP: 3.95
• TPSA: 112.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.83
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 164519836) is 2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is CN(C)C/C=C/C(=O)N1CCN(c2nc(OCC3(N4CCCC4)CC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The InChIKey is GURMNBAOHOYAQW-WBYFNBFHSA-N. The full InChI is InChI=1S/C37H46N8O3/c1-41(2)16-7-10-34(47)45-21-20-43(24-28(45)11-15-38)35-31-12-19-42(33-23-29(46)22-27-8-3-4-9-30(27)33)25-32(31)39-36(40-35)48-26-37(13-14-37)44-17-5-6-18-44/h3-4,7-10,22-23,28,46H,5-6,11-14,16-21,24-26H2,1-2H3/b10-7+/t28-/m0/s1.

What are the key properties of 2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 650.83 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 164519836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).