2-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-ethoxypyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C27H27FN8O2 — CID 165119380

About 2-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-ethoxypyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-ethoxypyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 165119380) has the molecular formula C27H27FN8O2 and a molecular weight of 514.57 g/mol. Its IUPAC name is 2-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-ethoxypyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-ethoxypyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 165119380
• Molecular Formula: C27H27FN8O2
• Molecular Weight: 514.57 g/mol
• Exact Mass: 514.22
• IUPAC Name: 2-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-ethoxypyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC)nc3cc(-c4c(C)c(C)cc5[nH]ncc45)cnc23)CC1CC#N
• InChI: InChI=1S/C27H27FN8O2/c1-5-38-27-32-22-11-18(23-16(3)15(2)10-21-20(23)13-31-34-21)12-30-24(22)25(33-27)35-8-9-36(26(37)17(4)28)19(14-35)6-7-29/h10-13,19H,4-6,8-9,14H2,1-3H3,(H,31,34)
• InChIKey: MGDNIYRVQVAWHJ-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 123.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.57
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-ethoxypyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-ethoxypyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 165119380) is 2-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-ethoxypyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-ethoxypyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-ethoxypyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC)nc3cc(-c4c(C)c(C)cc5[nH]ncc45)cnc23)CC1CC#N.

What is the InChIKey of 2-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-ethoxypyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is MGDNIYRVQVAWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN8O2/c1-5-38-27-32-22-11-18(23-16(3)15(2)10-21-20(23)13-31-34-21)12-30-24(22)25(33-27)35-8-9-36(26(37)17(4)28)19(14-35)6-7-29/h10-13,19H,4-6,8-9,14H2,1-3H3,(H,31,34).

What are the key properties of 2-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-ethoxypyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-ethoxypyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 514.57 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-ethoxypyrido[3,2-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 165119380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).