acetonitrile;1-[4-[2-[[1-[3-hydroxy-2-(hydroxymethyl)propyl]pyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C36H47N7O4 — CID 167457793

About acetonitrile;1-[4-[2-[[1-[3-hydroxy-2-(hydroxymethyl)propyl]pyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

acetonitrile;1-[4-[2-[[1-[3-hydroxy-2-(hydroxymethyl)propyl]pyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 167457793) has the molecular formula C36H47N7O4 and a molecular weight of 641.82 g/mol. Its IUPAC name is acetonitrile;1-[4-[2-[[1-[3-hydroxy-2-(hydroxymethyl)propyl]pyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: acetonitrile;1-[4-[2-[[1-[3-hydroxy-2-(hydroxymethyl)propyl]pyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 167457793
• Molecular Formula: C36H47N7O4
• Molecular Weight: 641.82 g/mol
• Exact Mass: 641.37
• IUPAC Name: acetonitrile;1-[4-[2-[[1-[3-hydroxy-2-(hydroxymethyl)propyl]pyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3CCCN3CC(CO)CO)nc3c2CCN(c2cccc4cccc(C)c24)C3)CC1.CC#N
• InChI: InChI=1S/C34H44N6O4.C2H3N/c1-3-31(43)37-15-17-38(18-16-37)33-28-12-14-40(30-11-5-9-26-8-4-7-24(2)32(26)30)20-29(28)35-34(36-33)44-23-27-10-6-13-39(27)19-25(21-41)22-42;1-2-3/h3-5,7-9,11,25,27,41-42H,1,6,10,12-23H2,2H3;1H3
• InChIKey: BHJDLIDFWWWIMY-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 129.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.82
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
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 acetonitrile;1-[4-[2-[[1-[3-hydroxy-2-(hydroxymethyl)propyl]pyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of acetonitrile;1-[4-[2-[[1-[3-hydroxy-2-(hydroxymethyl)propyl]pyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 167457793) is acetonitrile;1-[4-[2-[[1-[3-hydroxy-2-(hydroxymethyl)propyl]pyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for acetonitrile;1-[4-[2-[[1-[3-hydroxy-2-(hydroxymethyl)propyl]pyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for acetonitrile;1-[4-[2-[[1-[3-hydroxy-2-(hydroxymethyl)propyl]pyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCC3CCCN3CC(CO)CO)nc3c2CCN(c2cccc4cccc(C)c24)C3)CC1.CC#N.

What is the InChIKey of acetonitrile;1-[4-[2-[[1-[3-hydroxy-2-(hydroxymethyl)propyl]pyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is BHJDLIDFWWWIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N6O4.C2H3N/c1-3-31(43)37-15-17-38(18-16-37)33-28-12-14-40(30-11-5-9-26-8-4-7-24(2)32(26)30)20-29(28)35-34(36-33)44-23-27-10-6-13-39(27)19-25(21-41)22-42;1-2-3/h3-5,7-9,11,25,27,41-42H,1,6,10,12-23H2,2H3;1H3.

What are the key properties of acetonitrile;1-[4-[2-[[1-[3-hydroxy-2-(hydroxymethyl)propyl]pyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

acetonitrile;1-[4-[2-[[1-[3-hydroxy-2-(hydroxymethyl)propyl]pyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 641.82 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;1-[4-[2-[[1-[3-hydroxy-2-(hydroxymethyl)propyl]pyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167457793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).