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

C40H46ClN7O3S — CID 167457481

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

acetonitrile;1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[2-[(3-sulfanylphenyl)methoxy]ethyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 167457481) has the molecular formula C40H46ClN7O3S and a molecular weight of 740.37 g/mol. Its IUPAC name is acetonitrile;1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[2-[(3-sulfanylphenyl)methoxy]ethyl]pyrrolidin-2-yl]methoxy]-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-[7-(8-chloronaphthalen-1-yl)-2-[[1-[2-[(3-sulfanylphenyl)methoxy]ethyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 167457481
• Molecular Formula: C40H46ClN7O3S
• Molecular Weight: 740.37 g/mol
• Exact Mass: 739.31
• IUPAC Name: acetonitrile;1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[2-[(3-sulfanylphenyl)methoxy]ethyl]pyrrolidin-2-yl]methoxy]-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(OCC3CCCN3CCOCc3cccc(S)c3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1.CC#N
• InChI: InChI=1S/C38H43ClN6O3S.C2H3N/c1-2-35(46)43-17-19-44(20-18-43)37-31-14-16-45(34-13-5-9-28-8-4-12-32(39)36(28)34)24-33(31)40-38(41-37)48-26-29-10-6-15-42(29)21-22-47-25-27-7-3-11-30(49)23-27;1-2-3/h2-5,7-9,11-13,23,29,49H,1,6,10,14-22,24-26H2;1H3
• InChIKey: YAFHTIBXTCXPGV-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.37
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetonitrile;1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[2-[(3-sulfanylphenyl)methoxy]ethyl]pyrrolidin-2-yl]methoxy]-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-[7-(8-chloronaphthalen-1-yl)-2-[[1-[2-[(3-sulfanylphenyl)methoxy]ethyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 167457481) is acetonitrile;1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[2-[(3-sulfanylphenyl)methoxy]ethyl]pyrrolidin-2-yl]methoxy]-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-[7-(8-chloronaphthalen-1-yl)-2-[[1-[2-[(3-sulfanylphenyl)methoxy]ethyl]pyrrolidin-2-yl]methoxy]-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-[7-(8-chloronaphthalen-1-yl)-2-[[1-[2-[(3-sulfanylphenyl)methoxy]ethyl]pyrrolidin-2-yl]methoxy]-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(OCC3CCCN3CCOCc3cccc(S)c3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1.CC#N.

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

The InChIKey is YAFHTIBXTCXPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43ClN6O3S.C2H3N/c1-2-35(46)43-17-19-44(20-18-43)37-31-14-16-45(34-13-5-9-28-8-4-12-32(39)36(28)34)24-33(31)40-38(41-37)48-26-29-10-6-15-42(29)21-22-47-25-27-7-3-11-30(49)23-27;1-2-3/h2-5,7-9,11-13,23,29,49H,1,6,10,14-22,24-26H2;1H3.

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

acetonitrile;1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[2-[(3-sulfanylphenyl)methoxy]ethyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 740.37 g/mol, XLogP of 6.56, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[2-[(3-sulfanylphenyl)methoxy]ethyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167457481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).