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

C33H38ClN7O3 — CID 163786004

About 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(3S,4R)-4-(dimethylamino)oxolan-3-yl]oxymethyl]-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-(dimethylamino)oxolan-3-yl]oxymethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 163786004) has the molecular formula C33H38ClN7O3 and a molecular weight of 616.17 g/mol. Its IUPAC name is 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(3S,4R)-4-(dimethylamino)oxolan-3-yl]oxymethyl]-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-(dimethylamino)oxolan-3-yl]oxymethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 163786004
• Molecular Formula: C33H38ClN7O3
• Molecular Weight: 616.17 g/mol
• Exact Mass: 615.27
• IUPAC Name: 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(3S,4R)-4-(dimethylamino)oxolan-3-yl]oxymethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(CO[C@@H]3COC[C@H]3N(C)C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1CC#N
• InChI: InChI=1S/C33H38ClN7O3/c1-4-31(42)41-16-15-40(17-23(41)11-13-35)33-24-12-14-39(27-10-6-8-22-7-5-9-25(34)32(22)27)18-26(24)36-30(37-33)21-44-29-20-43-19-28(29)38(2)3/h4-10,23,28-29H,1,11-12,14-21H2,2-3H3/t23?,28-,29-/m1/s1
• InChIKey: MSOTWFFBMHBQHE-YDXUMQLFSA-N
• XLogP: 3.81
• TPSA: 98.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.17
LogP ≤ 5	3.81
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-(dimethylamino)oxolan-3-yl]oxymethyl]-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-(dimethylamino)oxolan-3-yl]oxymethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 163786004) is 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(3S,4R)-4-(dimethylamino)oxolan-3-yl]oxymethyl]-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-(dimethylamino)oxolan-3-yl]oxymethyl]-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-(dimethylamino)oxolan-3-yl]oxymethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(CO[C@@H]3COC[C@H]3N(C)C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1CC#N.

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

The InChIKey is MSOTWFFBMHBQHE-YDXUMQLFSA-N. The full InChI is InChI=1S/C33H38ClN7O3/c1-4-31(42)41-16-15-40(17-23(41)11-13-35)33-24-12-14-39(27-10-6-8-22-7-5-9-25(34)32(22)27)18-26(24)36-30(37-33)21-44-29-20-43-19-28(29)38(2)3/h4-10,23,28-29H,1,11-12,14-21H2,2-3H3/t23?,28-,29-/m1/s1.

What are the key properties of 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(3S,4R)-4-(dimethylamino)oxolan-3-yl]oxymethyl]-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-(dimethylamino)oxolan-3-yl]oxymethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 616.17 g/mol, XLogP of 3.81, 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-(dimethylamino)oxolan-3-yl]oxymethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 163786004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).