aziridine;1-but-3-ynylpyrrolidine;2-[4-[2-ethyl-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-ethynylpiperazin-2-yl]acetonitrile

C38H48N8 — CID 156747908

About aziridine;1-but-3-ynylpyrrolidine;2-[4-[2-ethyl-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-ethynylpiperazin-2-yl]acetonitrile

aziridine;1-but-3-ynylpyrrolidine;2-[4-[2-ethyl-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-ethynylpiperazin-2-yl]acetonitrile (PubChem CID 156747908) has the molecular formula C38H48N8 and a molecular weight of 616.86 g/mol. Its IUPAC name is aziridine;1-but-3-ynylpyrrolidine;2-[4-[2-ethyl-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-ethynylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: aziridine;1-but-3-ynylpyrrolidine;2-[4-[2-ethyl-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-ethynylpiperazin-2-yl]acetonitrile
• PubChem CID: 156747908
• Molecular Formula: C38H48N8
• Molecular Weight: 616.86 g/mol
• Exact Mass: 616.40
• IUPAC Name: aziridine;1-but-3-ynylpyrrolidine;2-[4-[2-ethyl-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-ethynylpiperazin-2-yl]acetonitrile
• SMILES: C#CCCN1CCCC1.C#CN1CCN(c2nc(CC)nc3c2CCN(c2cccc4cccc(C)c24)C3)CC1CC#N.C1CN1
• InChI: InChI=1S/C28H30N6.C8H13N.C2H5N/c1-4-26-30-24-19-33(25-11-7-10-21-9-6-8-20(3)27(21)25)15-13-23(24)28(31-26)34-17-16-32(5-2)22(18-34)12-14-29;1-2-3-6-9-7-4-5-8-9;1-2-3-1/h2,6-11,22H,4,12-13,15-19H2,1,3H3;1H,3-8H2;3H,1-2H2
• InChIKey: HQPFIZQVCIMWSI-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 84.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.86
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of aziridine;1-but-3-ynylpyrrolidine;2-[4-[2-ethyl-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-ethynylpiperazin-2-yl]acetonitrile?

The IUPAC name of aziridine;1-but-3-ynylpyrrolidine;2-[4-[2-ethyl-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-ethynylpiperazin-2-yl]acetonitrile (CID 156747908) is aziridine;1-but-3-ynylpyrrolidine;2-[4-[2-ethyl-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-ethynylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for aziridine;1-but-3-ynylpyrrolidine;2-[4-[2-ethyl-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-ethynylpiperazin-2-yl]acetonitrile?

The canonical SMILES for aziridine;1-but-3-ynylpyrrolidine;2-[4-[2-ethyl-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-ethynylpiperazin-2-yl]acetonitrile is C#CCCN1CCCC1.C#CN1CCN(c2nc(CC)nc3c2CCN(c2cccc4cccc(C)c24)C3)CC1CC#N.C1CN1.

What is the InChIKey of aziridine;1-but-3-ynylpyrrolidine;2-[4-[2-ethyl-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-ethynylpiperazin-2-yl]acetonitrile?

The InChIKey is HQPFIZQVCIMWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6.C8H13N.C2H5N/c1-4-26-30-24-19-33(25-11-7-10-21-9-6-8-20(3)27(21)25)15-13-23(24)28(31-26)34-17-16-32(5-2)22(18-34)12-14-29;1-2-3-6-9-7-4-5-8-9;1-2-3-1/h2,6-11,22H,4,12-13,15-19H2,1,3H3;1H,3-8H2;3H,1-2H2.

What are the key properties of aziridine;1-but-3-ynylpyrrolidine;2-[4-[2-ethyl-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-ethynylpiperazin-2-yl]acetonitrile?

aziridine;1-but-3-ynylpyrrolidine;2-[4-[2-ethyl-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-ethynylpiperazin-2-yl]acetonitrile has a molecular weight of 616.86 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for aziridine;1-but-3-ynylpyrrolidine;2-[4-[2-ethyl-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-ethynylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 156747908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).