1-[(1S,5R)-5-amino-3-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]cycloheptyl]but-3-en-2-one

C33H34FN7O2 — CID 174038987

About 1-[(1S,5R)-5-amino-3-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]cycloheptyl]but-3-en-2-one

1-[(1S,5R)-5-amino-3-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]cycloheptyl]but-3-en-2-one (PubChem CID 174038987) has the molecular formula C33H34FN7O2 and a molecular weight of 579.68 g/mol. Its IUPAC name is 1-[(1S,5R)-5-amino-3-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]cycloheptyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[(1S,5R)-5-amino-3-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]cycloheptyl]but-3-en-2-one
• PubChem CID: 174038987
• Molecular Formula: C33H34FN7O2
• Molecular Weight: 579.68 g/mol
• Exact Mass: 579.28
• IUPAC Name: 1-[(1S,5R)-5-amino-3-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]cycloheptyl]but-3-en-2-one
• SMILES: C=CC(=O)C[C@H]1CC[C@@H](N)CC(c2ccc3ncnc(Nc4ccc(Oc5ccc6c(c5)ncn6C)c(C)c4F)c3n2)C1
• InChI: InChI=1S/C33H34FN7O2/c1-4-23(42)14-20-5-6-22(35)15-21(13-20)25-8-9-27-32(39-25)33(37-17-36-27)40-26-10-12-30(19(2)31(26)34)43-24-7-11-29-28(16-24)38-18-41(29)3/h4,7-12,16-18,20-22H,1,5-6,13-15,35H2,2-3H3,(H,36,37,40)/t20-,21?,22+/m0/s1
• InChIKey: OFYVLULEBPAKLB-JAFNVKOHSA-N
• XLogP: 6.64
• TPSA: 120.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.68
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-5-amino-3-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]cycloheptyl]but-3-en-2-one?

The IUPAC name of 1-[(1S,5R)-5-amino-3-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]cycloheptyl]but-3-en-2-one (CID 174038987) is 1-[(1S,5R)-5-amino-3-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]cycloheptyl]but-3-en-2-one.

What is the SMILES notation for 1-[(1S,5R)-5-amino-3-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]cycloheptyl]but-3-en-2-one?

The canonical SMILES for 1-[(1S,5R)-5-amino-3-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]cycloheptyl]but-3-en-2-one is C=CC(=O)C[C@H]1CC[C@@H](N)CC(c2ccc3ncnc(Nc4ccc(Oc5ccc6c(c5)ncn6C)c(C)c4F)c3n2)C1.

What is the InChIKey of 1-[(1S,5R)-5-amino-3-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]cycloheptyl]but-3-en-2-one?

The InChIKey is OFYVLULEBPAKLB-JAFNVKOHSA-N. The full InChI is InChI=1S/C33H34FN7O2/c1-4-23(42)14-20-5-6-22(35)15-21(13-20)25-8-9-27-32(39-25)33(37-17-36-27)40-26-10-12-30(19(2)31(26)34)43-24-7-11-29-28(16-24)38-18-41(29)3/h4,7-12,16-18,20-22H,1,5-6,13-15,35H2,2-3H3,(H,36,37,40)/t20-,21?,22+/m0/s1.

What are the key properties of 1-[(1S,5R)-5-amino-3-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]cycloheptyl]but-3-en-2-one?

1-[(1S,5R)-5-amino-3-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]cycloheptyl]but-3-en-2-one has a molecular weight of 579.68 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,5R)-5-amino-3-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]cycloheptyl]but-3-en-2-one is sourced from PubChem (CID 174038987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).