1-[4-[7-methoxy-4-[3-methyl-4-(2-methylindazol-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C31H31N7O4 — CID 167269813

About 1-[4-[7-methoxy-4-[3-methyl-4-(2-methylindazol-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[4-[7-methoxy-4-[3-methyl-4-(2-methylindazol-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 167269813) has the molecular formula C31H31N7O4 and a molecular weight of 565.63 g/mol. Its IUPAC name is 1-[4-[7-methoxy-4-[3-methyl-4-(2-methylindazol-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-methoxy-4-[3-methyl-4-(2-methylindazol-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 167269813
• Molecular Formula: C31H31N7O4
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.24
• IUPAC Name: 1-[4-[7-methoxy-4-[3-methyl-4-(2-methylindazol-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Oc2nc3c(Nc4ccc(Oc5ccc6cn(C)nc6c5)c(C)c4)ncnc3cc2OC)CC1
• InChI: InChI=1S/C31H31N7O4/c1-5-28(39)38-12-10-22(11-13-38)42-31-27(40-4)16-25-29(35-31)30(33-18-32-25)34-21-7-9-26(19(2)14-21)41-23-8-6-20-17-37(3)36-24(20)15-23/h5-9,14-18,22H,1,10-13H2,2-4H3,(H,32,33,34)
• InChIKey: ZKCBWRRGSLMELN-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 116.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
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 1-[4-[7-methoxy-4-[3-methyl-4-(2-methylindazol-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[7-methoxy-4-[3-methyl-4-(2-methylindazol-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 167269813) is 1-[4-[7-methoxy-4-[3-methyl-4-(2-methylindazol-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[7-methoxy-4-[3-methyl-4-(2-methylindazol-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[7-methoxy-4-[3-methyl-4-(2-methylindazol-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2nc3c(Nc4ccc(Oc5ccc6cn(C)nc6c5)c(C)c4)ncnc3cc2OC)CC1.

What is the InChIKey of 1-[4-[7-methoxy-4-[3-methyl-4-(2-methylindazol-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The InChIKey is ZKCBWRRGSLMELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O4/c1-5-28(39)38-12-10-22(11-13-38)42-31-27(40-4)16-25-29(35-31)30(33-18-32-25)34-21-7-9-26(19(2)14-21)41-23-8-6-20-17-37(3)36-24(20)15-23/h5-9,14-18,22H,1,10-13H2,2-4H3,(H,32,33,34).

What are the key properties of 1-[4-[7-methoxy-4-[3-methyl-4-(2-methylindazol-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

1-[4-[7-methoxy-4-[3-methyl-4-(2-methylindazol-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 565.63 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-methoxy-4-[3-methyl-4-(2-methylindazol-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167269813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).