ethyl (E)-3-[3-fluoro-4-[7-(methylamino)-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate

C26H30FN5O3 — CID 134430778

About ethyl (E)-3-[3-fluoro-4-[7-(methylamino)-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate

ethyl (E)-3-[3-fluoro-4-[7-(methylamino)-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate (PubChem CID 134430778) has the molecular formula C26H30FN5O3 and a molecular weight of 479.56 g/mol. Its IUPAC name is ethyl (E)-3-[3-fluoro-4-[7-(methylamino)-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[3-fluoro-4-[7-(methylamino)-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate
• PubChem CID: 134430778
• Molecular Formula: C26H30FN5O3
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.23
• IUPAC Name: ethyl (E)-3-[3-fluoro-4-[7-(methylamino)-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1ccc(-c2cc3nc(C(=O)N4CCCCC[C@H]4C)cc(NC)n3n2)c(F)c1
• InChI: InChI=1S/C26H30FN5O3/c1-4-35-25(33)12-10-18-9-11-19(20(27)14-18)21-15-24-29-22(16-23(28-3)32(24)30-21)26(34)31-13-7-5-6-8-17(31)2/h9-12,14-17,28H,4-8,13H2,1-3H3/b12-10+/t17-/m1/s1
• InChIKey: KMAJQCYMYOWDFV-DPCFLFMUSA-N
• XLogP: 4.56
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	4.56
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 ethyl (E)-3-[3-fluoro-4-[7-(methylamino)-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[3-fluoro-4-[7-(methylamino)-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate (CID 134430778) is ethyl (E)-3-[3-fluoro-4-[7-(methylamino)-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[3-fluoro-4-[7-(methylamino)-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[3-fluoro-4-[7-(methylamino)-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(-c2cc3nc(C(=O)N4CCCCC[C@H]4C)cc(NC)n3n2)c(F)c1.

What is the InChIKey of ethyl (E)-3-[3-fluoro-4-[7-(methylamino)-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate?

The InChIKey is KMAJQCYMYOWDFV-DPCFLFMUSA-N. The full InChI is InChI=1S/C26H30FN5O3/c1-4-35-25(33)12-10-18-9-11-19(20(27)14-18)21-15-24-29-22(16-23(28-3)32(24)30-21)26(34)31-13-7-5-6-8-17(31)2/h9-12,14-17,28H,4-8,13H2,1-3H3/b12-10+/t17-/m1/s1.

What are the key properties of ethyl (E)-3-[3-fluoro-4-[7-(methylamino)-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate?

ethyl (E)-3-[3-fluoro-4-[7-(methylamino)-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate has a molecular weight of 479.56 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[3-fluoro-4-[7-(methylamino)-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 134430778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).