2-[(2S)-4-[7-(1-methylindol-7-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C34H43N9O2 — CID 164519903

About 2-[(2S)-4-[7-(1-methylindol-7-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(1-methylindol-7-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 164519903) has the molecular formula C34H43N9O2 and a molecular weight of 609.78 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(1-methylindol-7-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(1-methylindol-7-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 164519903
• Molecular Formula: C34H43N9O2
• Molecular Weight: 609.78 g/mol
• Exact Mass: 609.35
• IUPAC Name: 2-[(2S)-4-[7-(1-methylindol-7-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3(N4CCN(C)CC4)CC3)nc3c2CCN(c2cccc4ccn(C)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C34H43N9O2/c1-4-30(44)43-21-18-41(22-26(43)8-13-35)32-27-10-15-40(29-7-5-6-25-9-14-39(3)31(25)29)23-28(27)36-33(37-32)45-24-34(11-12-34)42-19-16-38(2)17-20-42/h4-7,9,14,26H,1,8,10-12,15-24H2,2-3H3/t26-/m0/s1
• InChIKey: IJXIPJHCOXBRRE-SANMLTNESA-N
• XLogP: 2.81
• TPSA: 97.00 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.78
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	0
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 2-[(2S)-4-[7-(1-methylindol-7-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(1-methylindol-7-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 164519903) is 2-[(2S)-4-[7-(1-methylindol-7-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-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-[(2S)-4-[7-(1-methylindol-7-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(1-methylindol-7-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCC3(N4CCN(C)CC4)CC3)nc3c2CCN(c2cccc4ccn(C)c24)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(1-methylindol-7-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is IJXIPJHCOXBRRE-SANMLTNESA-N. The full InChI is InChI=1S/C34H43N9O2/c1-4-30(44)43-21-18-41(22-26(43)8-13-35)32-27-10-15-40(29-7-5-6-25-9-14-39(3)31(25)29)23-28(27)36-33(37-32)45-24-34(11-12-34)42-19-16-38(2)17-20-42/h4-7,9,14,26H,1,8,10-12,15-24H2,2-3H3/t26-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(1-methylindol-7-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(1-methylindol-7-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 609.78 g/mol, XLogP of 2.81, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(1-methylindol-7-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 164519903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).