2-[1-[(E)-4-hydroxybut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C34H41N7O3 — CID 138611063

About 2-[1-[(E)-4-hydroxybut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[1-[(E)-4-hydroxybut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 138611063) has the molecular formula C34H41N7O3 and a molecular weight of 595.75 g/mol. Its IUPAC name is 2-[1-[(E)-4-hydroxybut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[(E)-4-hydroxybut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 138611063
• Molecular Formula: C34H41N7O3
• Molecular Weight: 595.75 g/mol
• Exact Mass: 595.33
• IUPAC Name: 2-[1-[(E)-4-hydroxybut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: Cc1cccc2cccc(N3CCc4c(nc(OCC5CCCN5C)nc4N4CCN(C(=O)/C=C/CO)C(CC#N)C4)C3)c12
• InChI: InChI=1S/C34H41N7O3/c1-24-7-3-8-25-9-4-11-30(32(24)25)39-17-14-28-29(22-39)36-34(44-23-27-10-5-16-38(27)2)37-33(28)40-18-19-41(26(21-40)13-15-35)31(43)12-6-20-42/h3-4,6-9,11-12,26-27,42H,5,10,13-14,16-23H2,1-2H3/b12-6+
• InChIKey: ADRYYBYFOXFAAZ-WUXMJOGZSA-N
• XLogP: 3.45
• TPSA: 109.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.75
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
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-[1-[(E)-4-hydroxybut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[1-[(E)-4-hydroxybut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 138611063) is 2-[1-[(E)-4-hydroxybut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[1-[(E)-4-hydroxybut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[1-[(E)-4-hydroxybut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is Cc1cccc2cccc(N3CCc4c(nc(OCC5CCCN5C)nc4N4CCN(C(=O)/C=C/CO)C(CC#N)C4)C3)c12.

What is the InChIKey of 2-[1-[(E)-4-hydroxybut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The InChIKey is ADRYYBYFOXFAAZ-WUXMJOGZSA-N. The full InChI is InChI=1S/C34H41N7O3/c1-24-7-3-8-25-9-4-11-30(32(24)25)39-17-14-28-29(22-39)36-34(44-23-27-10-5-16-38(27)2)37-33(28)40-18-19-41(26(21-40)13-15-35)31(43)12-6-20-42/h3-4,6-9,11-12,26-27,42H,5,10,13-14,16-23H2,1-2H3/b12-6+.

What are the key properties of 2-[1-[(E)-4-hydroxybut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

2-[1-[(E)-4-hydroxybut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 595.75 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(E)-4-hydroxybut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 138611063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).