(E)-3-[4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enoic acid

C30H22ClFN6O3 — CID 129242931

About (E)-3-[4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enoic acid

(E)-3-[4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enoic acid (PubChem CID 129242931) has the molecular formula C30H22ClFN6O3 and a molecular weight of 569.00 g/mol. Its IUPAC name is (E)-3-[4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enoic acid
• PubChem CID: 129242931
• Molecular Formula: C30H22ClFN6O3
• Molecular Weight: 569.00 g/mol
• Exact Mass: 568.14
• IUPAC Name: (E)-3-[4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enoic acid
• SMILES: CC1(c2ccc(/C=C/C(=O)O)cc2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4cc(Cl)ccc34)nc(N)c21
• InChI: InChI=1S/C30H22ClFN6O3/c1-30(18-9-6-16(7-10-18)8-13-23(39)40)24-26(33)34-28(35-27(24)36-29(30)41)25-20-12-11-19(31)14-22(20)38(37-25)15-17-4-2-3-5-21(17)32/h2-14H,15H2,1H3,(H,39,40)(H3,33,34,35,36,41)/b13-8+
• InChIKey: UHEUSJJAYSSVBD-MDWZMJQESA-N
• XLogP: 5.27
• TPSA: 136.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.00
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
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 (E)-3-[4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enoic acid (CID 129242931) is (E)-3-[4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enoic acid is CC1(c2ccc(/C=C/C(=O)O)cc2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4cc(Cl)ccc34)nc(N)c21.

What is the InChIKey of (E)-3-[4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enoic acid?

The InChIKey is UHEUSJJAYSSVBD-MDWZMJQESA-N. The full InChI is InChI=1S/C30H22ClFN6O3/c1-30(18-9-6-16(7-10-18)8-13-23(39)40)24-26(33)34-28(35-27(24)36-29(30)41)25-20-12-11-19(31)14-22(20)38(37-25)15-17-4-2-3-5-21(17)32/h2-14H,15H2,1H3,(H,39,40)(H3,33,34,35,36,41)/b13-8+.

What are the key properties of (E)-3-[4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enoic acid?

(E)-3-[4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 569.00 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 129242931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).