1-[4-[8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C22H20ClN7O2 — CID 139346007

About 1-[4-[8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 139346007) has the molecular formula C22H20ClN7O2 and a molecular weight of 449.90 g/mol. Its IUPAC name is 1-[4-[8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 139346007
• Molecular Formula: C22H20ClN7O2
• Molecular Weight: 449.90 g/mol
• Exact Mass: 449.14
• IUPAC Name: 1-[4-[8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2ncnc3c(Oc4c(C)c(Cl)cc5[nH]ncc45)nccc23)CC1
• InChI: InChI=1S/C22H20ClN7O2/c1-3-18(31)29-6-8-30(9-7-29)21-14-4-5-24-22(19(14)25-12-26-21)32-20-13(2)16(23)10-17-15(20)11-27-28-17/h3-5,10-12H,1,6-9H2,2H3,(H,27,28)
• InChIKey: TXIFYOQPZVWTQJ-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 100.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.90
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 139346007) is 1-[4-[8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c(Oc4c(C)c(Cl)cc5[nH]ncc45)nccc23)CC1.

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

The InChIKey is TXIFYOQPZVWTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN7O2/c1-3-18(31)29-6-8-30(9-7-29)21-14-4-5-24-22(19(14)25-12-26-21)32-20-13(2)16(23)10-17-15(20)11-27-28-17/h3-5,10-12H,1,6-9H2,2H3,(H,27,28).

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

1-[4-[8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 449.90 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-[(6-chloro-5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139346007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).