1-[4-[6-chloro-8-cyclopropyloxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C96H108Cl3N21O9 — CID 167613274

About 1-[4-[6-chloro-8-cyclopropyloxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-8-cyclopropyloxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 167613274) has the molecular formula C96H108Cl3N21O9 and a molecular weight of 1806.42 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-cyclopropyloxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-8-cyclopropyloxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 167613274
• Molecular Formula: C96H108Cl3N21O9
• Molecular Weight: 1806.42 g/mol
• Exact Mass: 1803.77
• IUPAC Name: 1-[4-[6-chloro-8-cyclopropyloxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC3CCN(C)CC3)nc3c(OC4CC4)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OC3CCN(C)CC3)nc3c(OC4CC4)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OC3CCN(C)CC3)nc3c(OC4CC4)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
• InChI: InChI=1S/3C32H36ClN7O3/c3*1-4-26(41)39-13-15-40(16-14-39)31-22-17-24(33)28(27-19(2)5-8-25-23(27)18-34-37-25)30(42-20-6-7-20)29(22)35-32(36-31)43-21-9-11-38(3)12-10-21/h3*4-5,8,17-18,20-21H,1,6-7,9-16H2,2-3H3,(H,34,37)
• InChIKey: LJECNTPOYZEJHL-UHFFFAOYSA-N
• XLogP: 14.95
• TPSA: 299.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1806.42
LogP ≤ 5	14.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-cyclopropyloxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[6-chloro-8-cyclopropyloxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 167613274) is 1-[4-[6-chloro-8-cyclopropyloxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[6-chloro-8-cyclopropyloxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[6-chloro-8-cyclopropyloxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC3CCN(C)CC3)nc3c(OC4CC4)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OC3CCN(C)CC3)nc3c(OC4CC4)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OC3CCN(C)CC3)nc3c(OC4CC4)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.

What is the InChIKey of 1-[4-[6-chloro-8-cyclopropyloxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is LJECNTPOYZEJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C32H36ClN7O3/c3*1-4-26(41)39-13-15-40(16-14-39)31-22-17-24(33)28(27-19(2)5-8-25-23(27)18-34-37-25)30(42-20-6-7-20)29(22)35-32(36-31)43-21-9-11-38(3)12-10-21/h3*4-5,8,17-18,20-21H,1,6-7,9-16H2,2-3H3,(H,34,37).

What are the key properties of 1-[4-[6-chloro-8-cyclopropyloxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[6-chloro-8-cyclopropyloxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1806.42 g/mol, XLogP of 14.95, 21 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-8-cyclopropyloxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167613274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).