1-[4-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one

C27H23ClFN9O3 — CID 166544040

About 1-[4-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 166544040) has the molecular formula C27H23ClFN9O3 and a molecular weight of 575.99 g/mol. Its IUPAC name is 1-[4-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 166544040
• Molecular Formula: C27H23ClFN9O3
• Molecular Weight: 575.99 g/mol
• Exact Mass: 575.16
• IUPAC Name: 1-[4-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc3c(Nc4ccc(Oc5ccn6ncnc6c5)c(Cl)c4F)ncnc3cc2OC)CC1
• InChI: InChI=1S/C27H23ClFN9O3/c1-3-22(39)36-8-10-37(11-9-36)27-20(40-2)13-18-25(35-27)26(32-14-30-18)34-17-4-5-19(23(28)24(17)29)41-16-6-7-38-21(12-16)31-15-33-38/h3-7,12-15H,1,8-11H2,2H3,(H,30,32,34)
• InChIKey: BPKNLKDJVWHKDU-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 122.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.99
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one (CID 166544040) is 1-[4-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc3c(Nc4ccc(Oc5ccn6ncnc6c5)c(Cl)c4F)ncnc3cc2OC)CC1.

What is the InChIKey of 1-[4-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is BPKNLKDJVWHKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN9O3/c1-3-22(39)36-8-10-37(11-9-36)27-20(40-2)13-18-25(35-27)26(32-14-30-18)34-17-4-5-19(23(28)24(17)29)41-16-6-7-38-21(12-16)31-15-33-38/h3-7,12-15H,1,8-11H2,2H3,(H,30,32,34).

What are the key properties of 1-[4-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 575.99 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166544040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).