1-[4-[2-[3-[2-ethoxyethyl(methyl)amino]propoxy]-7-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C30H42N8O3 — CID 154627756

About 1-[4-[2-[3-[2-ethoxyethyl(methyl)amino]propoxy]-7-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-[3-[2-ethoxyethyl(methyl)amino]propoxy]-7-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 154627756) has the molecular formula C30H42N8O3 and a molecular weight of 562.72 g/mol. Its IUPAC name is 1-[4-[2-[3-[2-ethoxyethyl(methyl)amino]propoxy]-7-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[3-[2-ethoxyethyl(methyl)amino]propoxy]-7-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 154627756
• Molecular Formula: C30H42N8O3
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.34
• IUPAC Name: 1-[4-[2-[3-[2-ethoxyethyl(methyl)amino]propoxy]-7-(5-methyl-1H-indazol-4-yl)-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(OCCCN(C)CCOCC)nc3c2CCN(c2c(C)ccc4[nH]ncc24)C3)CC1
• InChI: InChI=1S/C30H42N8O3/c1-5-27(39)36-13-15-37(16-14-36)29-23-10-12-38(28-22(3)8-9-25-24(28)20-31-34-25)21-26(23)32-30(33-29)41-18-7-11-35(4)17-19-40-6-2/h5,8-9,20H,1,6-7,10-19,21H2,2-4H3,(H,31,34)
• InChIKey: KGUBCQKIWKRCRL-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-[2-ethoxyethyl(methyl)amino]propoxy]-7-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[2-[3-[2-ethoxyethyl(methyl)amino]propoxy]-7-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 154627756) is 1-[4-[2-[3-[2-ethoxyethyl(methyl)amino]propoxy]-7-(5-methyl-1H-indazol-4-yl)-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 1-[4-[2-[3-[2-ethoxyethyl(methyl)amino]propoxy]-7-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[2-[3-[2-ethoxyethyl(methyl)amino]propoxy]-7-(5-methyl-1H-indazol-4-yl)-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(OCCCN(C)CCOCC)nc3c2CCN(c2c(C)ccc4[nH]ncc24)C3)CC1.

What is the InChIKey of 1-[4-[2-[3-[2-ethoxyethyl(methyl)amino]propoxy]-7-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is KGUBCQKIWKRCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N8O3/c1-5-27(39)36-13-15-37(16-14-36)29-23-10-12-38(28-22(3)8-9-25-24(28)20-31-34-25)21-26(23)32-30(33-29)41-18-7-11-35(4)17-19-40-6-2/h5,8-9,20H,1,6-7,10-19,21H2,2-4H3,(H,31,34).

What are the key properties of 1-[4-[2-[3-[2-ethoxyethyl(methyl)amino]propoxy]-7-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[2-[3-[2-ethoxyethyl(methyl)amino]propoxy]-7-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 562.72 g/mol, XLogP of 2.80, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[3-[2-ethoxyethyl(methyl)amino]propoxy]-7-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 154627756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).