2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(3S,4R)-4-[cyclopropyl(methyl)amino]oxolan-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C34H38ClN7O3 — CID 163585392

About 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(3S,4R)-4-[cyclopropyl(methyl)amino]oxolan-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(3S,4R)-4-[cyclopropyl(methyl)amino]oxolan-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 163585392) has the molecular formula C34H38ClN7O3 and a molecular weight of 628.18 g/mol. Its IUPAC name is 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(3S,4R)-4-[cyclopropyl(methyl)amino]oxolan-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(3S,4R)-4-[cyclopropyl(methyl)amino]oxolan-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 163585392
• Molecular Formula: C34H38ClN7O3
• Molecular Weight: 628.18 g/mol
• Exact Mass: 627.27
• IUPAC Name: 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(3S,4R)-4-[cyclopropyl(methyl)amino]oxolan-3-yl]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(O[C@@H]3COC[C@H]3N(C)C3CC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1CC#N
• InChI: InChI=1S/C34H38ClN7O3/c1-3-31(43)42-17-16-41(18-24(42)12-14-36)33-25-13-15-40(28-9-5-7-22-6-4-8-26(35)32(22)28)19-27(25)37-34(38-33)45-30-21-44-20-29(30)39(2)23-10-11-23/h3-9,23-24,29-30H,1,10-13,15-21H2,2H3/t24?,29-,30-/m1/s1
• InChIKey: GLAXLVXHHNYTKF-ISKUEHANSA-N
• XLogP: 4.20
• TPSA: 98.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.18
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
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-[4-[7-(8-chloronaphthalen-1-yl)-2-[(3S,4R)-4-[cyclopropyl(methyl)amino]oxolan-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(3S,4R)-4-[cyclopropyl(methyl)amino]oxolan-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 163585392) is 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(3S,4R)-4-[cyclopropyl(methyl)amino]oxolan-3-yl]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-[4-[7-(8-chloronaphthalen-1-yl)-2-[(3S,4R)-4-[cyclopropyl(methyl)amino]oxolan-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(3S,4R)-4-[cyclopropyl(methyl)amino]oxolan-3-yl]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(O[C@@H]3COC[C@H]3N(C)C3CC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1CC#N.

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

The InChIKey is GLAXLVXHHNYTKF-ISKUEHANSA-N. The full InChI is InChI=1S/C34H38ClN7O3/c1-3-31(43)42-17-16-41(18-24(42)12-14-36)33-25-13-15-40(28-9-5-7-22-6-4-8-26(35)32(22)28)19-27(25)37-34(38-33)45-30-21-44-20-29(30)39(2)23-10-11-23/h3-9,23-24,29-30H,1,10-13,15-21H2,2H3/t24?,29-,30-/m1/s1.

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

2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(3S,4R)-4-[cyclopropyl(methyl)amino]oxolan-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 628.18 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(3S,4R)-4-[cyclopropyl(methyl)amino]oxolan-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 163585392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).