2-fluoro-N-[4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide

C34H35FN8O5 — CID 172516258

About 2-fluoro-N-[4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide

2-fluoro-N-[4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide (PubChem CID 172516258) has the molecular formula C34H35FN8O5 and a molecular weight of 654.70 g/mol. Its IUPAC name is 2-fluoro-N-[4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide
• PubChem CID: 172516258
• Molecular Formula: C34H35FN8O5
• Molecular Weight: 654.70 g/mol
• Exact Mass: 654.27
• IUPAC Name: 2-fluoro-N-[4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide
• SMILES: COc1cc(Oc2ccn3ncnc3c2)c(C)cc1Nc1ncnc2cc(OC3CCOC3)c(NC(=O)C(F)=C[C@H]3CCCN3C)cc12
• InChI: InChI=1S/C34H35FN8O5/c1-20-11-27(30(45-3)16-29(20)47-22-6-9-43-32(13-22)37-19-39-43)40-33-24-14-28(41-34(44)25(35)12-21-5-4-8-42(21)2)31(15-26(24)36-18-38-33)48-23-7-10-46-17-23/h6,9,11-16,18-19,21,23H,4-5,7-8,10,17H2,1-3H3,(H,41,44)(H,36,38,40)/t21-,23?/m1/s1
• InChIKey: HTCNPOYMUMDWAB-FKHAVUOCSA-N
• XLogP: 5.58
• TPSA: 137.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	654.70
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide?

The IUPAC name of 2-fluoro-N-[4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide (CID 172516258) is 2-fluoro-N-[4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide.

What is the SMILES notation for 2-fluoro-N-[4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide?

The canonical SMILES for 2-fluoro-N-[4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide is COc1cc(Oc2ccn3ncnc3c2)c(C)cc1Nc1ncnc2cc(OC3CCOC3)c(NC(=O)C(F)=C[C@H]3CCCN3C)cc12.

What is the InChIKey of 2-fluoro-N-[4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide?

The InChIKey is HTCNPOYMUMDWAB-FKHAVUOCSA-N. The full InChI is InChI=1S/C34H35FN8O5/c1-20-11-27(30(45-3)16-29(20)47-22-6-9-43-32(13-22)37-19-39-43)40-33-24-14-28(41-34(44)25(35)12-21-5-4-8-42(21)2)31(15-26(24)36-18-38-33)48-23-7-10-46-17-23/h6,9,11-16,18-19,21,23H,4-5,7-8,10,17H2,1-3H3,(H,41,44)(H,36,38,40)/t21-,23?/m1/s1.

What are the key properties of 2-fluoro-N-[4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide?

2-fluoro-N-[4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide has a molecular weight of 654.70 g/mol, XLogP of 5.58, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide is sourced from PubChem (CID 172516258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).