2-[4-[2-methoxy-7-(6-methyl-1H-indazol-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-methylpyrrolidine

C30H39N9O2 — CID 145405189

About 2-[4-[2-methoxy-7-(6-methyl-1H-indazol-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-methylpyrrolidine

2-[4-[2-methoxy-7-(6-methyl-1H-indazol-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-methylpyrrolidine (PubChem CID 145405189) has the molecular formula C30H39N9O2 and a molecular weight of 557.70 g/mol. Its IUPAC name is 2-[4-[2-methoxy-7-(6-methyl-1H-indazol-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-methylpyrrolidine.

Molecular Properties

• Compound Name: 2-[4-[2-methoxy-7-(6-methyl-1H-indazol-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-methylpyrrolidine
• PubChem CID: 145405189
• Molecular Formula: C30H39N9O2
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.32
• IUPAC Name: 2-[4-[2-methoxy-7-(6-methyl-1H-indazol-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-methylpyrrolidine
• SMILES: C=CC(=O)N1CCN(c2nc(OC)nc3c2CCN(c2c(C)ccc4cn[nH]c24)C3)CC1CC#N.CN1CCCC1
• InChI: InChI=1S/C25H28N8O2.C5H11N/c1-4-21(34)33-12-11-32(14-18(33)7-9-26)24-19-8-10-31(15-20(19)28-25(29-24)35-3)23-16(2)5-6-17-13-27-30-22(17)23;1-6-4-2-3-5-6/h4-6,13,18H,1,7-8,10-12,14-15H2,2-3H3,(H,27,30);2-5H2,1H3
• InChIKey: RQYJMPPQBQYXAO-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 117.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	3.06
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-[4-[2-methoxy-7-(6-methyl-1H-indazol-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-methylpyrrolidine?

The IUPAC name of 2-[4-[2-methoxy-7-(6-methyl-1H-indazol-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-methylpyrrolidine (CID 145405189) is 2-[4-[2-methoxy-7-(6-methyl-1H-indazol-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-methylpyrrolidine.

What is the SMILES notation for 2-[4-[2-methoxy-7-(6-methyl-1H-indazol-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-methylpyrrolidine?

The canonical SMILES for 2-[4-[2-methoxy-7-(6-methyl-1H-indazol-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-methylpyrrolidine is C=CC(=O)N1CCN(c2nc(OC)nc3c2CCN(c2c(C)ccc4cn[nH]c24)C3)CC1CC#N.CN1CCCC1.

What is the InChIKey of 2-[4-[2-methoxy-7-(6-methyl-1H-indazol-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-methylpyrrolidine?

The InChIKey is RQYJMPPQBQYXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O2.C5H11N/c1-4-21(34)33-12-11-32(14-18(33)7-9-26)24-19-8-10-31(15-20(19)28-25(29-24)35-3)23-16(2)5-6-17-13-27-30-22(17)23;1-6-4-2-3-5-6/h4-6,13,18H,1,7-8,10-12,14-15H2,2-3H3,(H,27,30);2-5H2,1H3.

What are the key properties of 2-[4-[2-methoxy-7-(6-methyl-1H-indazol-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-methylpyrrolidine?

2-[4-[2-methoxy-7-(6-methyl-1H-indazol-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-methylpyrrolidine has a molecular weight of 557.70 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-methoxy-7-(6-methyl-1H-indazol-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;1-methylpyrrolidine is sourced from PubChem (CID 145405189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).