1-[4-[4-[3-chloro-2-fluoro-4-(2-methylindazol-6-yl)oxyanilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C30H27ClFN7O4 — CID 167269210

About 1-[4-[4-[3-chloro-2-fluoro-4-(2-methylindazol-6-yl)oxyanilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[4-[4-[3-chloro-2-fluoro-4-(2-methylindazol-6-yl)oxyanilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 167269210) has the molecular formula C30H27ClFN7O4 and a molecular weight of 604.04 g/mol. Its IUPAC name is 1-[4-[4-[3-chloro-2-fluoro-4-(2-methylindazol-6-yl)oxyanilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[3-chloro-2-fluoro-4-(2-methylindazol-6-yl)oxyanilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 167269210
• Molecular Formula: C30H27ClFN7O4
• Molecular Weight: 604.04 g/mol
• Exact Mass: 603.18
• IUPAC Name: 1-[4-[4-[3-chloro-2-fluoro-4-(2-methylindazol-6-yl)oxyanilino]-7-methoxypyrido[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(Cl)c4F)ncnc3cc2OC)CC1
• InChI: InChI=1S/C30H27ClFN7O4/c1-4-25(40)39-11-9-18(10-12-39)43-30-24(41-3)14-22-28(36-30)29(34-16-33-22)35-20-7-8-23(26(31)27(20)32)42-19-6-5-17-15-38(2)37-21(17)13-19/h4-8,13-16,18H,1,9-12H2,2-3H3,(H,33,34,35)
• InChIKey: HIYOAJOIUXZJEX-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 116.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.04
LogP ≤ 5	5.80
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-[4-[3-chloro-2-fluoro-4-(2-methylindazol-6-yl)oxyanilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[3-chloro-2-fluoro-4-(2-methylindazol-6-yl)oxyanilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 167269210) is 1-[4-[4-[3-chloro-2-fluoro-4-(2-methylindazol-6-yl)oxyanilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[4-[3-chloro-2-fluoro-4-(2-methylindazol-6-yl)oxyanilino]-7-methoxypyrido[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(Cl)c4F)ncnc3cc2OC)CC1.

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

The InChIKey is HIYOAJOIUXZJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClFN7O4/c1-4-25(40)39-11-9-18(10-12-39)43-30-24(41-3)14-22-28(36-30)29(34-16-33-22)35-20-7-8-23(26(31)27(20)32)42-19-6-5-17-15-38(2)37-21(17)13-19/h4-8,13-16,18H,1,9-12H2,2-3H3,(H,33,34,35).

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

1-[4-[4-[3-chloro-2-fluoro-4-(2-methylindazol-6-yl)oxyanilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 604.04 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3-chloro-2-fluoro-4-(2-methylindazol-6-yl)oxyanilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167269210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).