1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one

C24H23ClFN7O2 — CID 170704283

About 1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 170704283) has the molecular formula C24H23ClFN7O2 and a molecular weight of 495.95 g/mol. Its IUPAC name is 1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 170704283
• Molecular Formula: C24H23ClFN7O2
• Molecular Weight: 495.95 g/mol
• Exact Mass: 495.16
• IUPAC Name: 1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(N(C)c2nc(OC)nc3c(F)c(-c4c(Cl)c(C)cc5[nH]ncc45)ncc23)C1
• InChI: InChI=1S/C24H23ClFN7O2/c1-5-17(34)33-7-6-13(11-33)32(3)23-15-9-27-22(20(26)21(15)29-24(30-23)35-4)18-14-10-28-31-16(14)8-12(2)19(18)25/h5,8-10,13H,1,6-7,11H2,2-4H3,(H,28,31)
• InChIKey: SLKQSTLAPHXDRU-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 100.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.95
LogP ≤ 5	3.90
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-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (CID 170704283) is 1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(N(C)c2nc(OC)nc3c(F)c(-c4c(Cl)c(C)cc5[nH]ncc45)ncc23)C1.

What is the InChIKey of 1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is SLKQSTLAPHXDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN7O2/c1-5-17(34)33-7-6-13(11-33)32(3)23-15-9-27-22(20(26)21(15)29-24(30-23)35-4)18-14-10-28-31-16(14)8-12(2)19(18)25/h5,8-10,13H,1,6-7,11H2,2-4H3,(H,28,31).

What are the key properties of 1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 495.95 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170704283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).