methyl 3-[4-[(5S)-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]propanoate

C31H26ClFN6O3 — CID 129242966

About methyl 3-[4-[(5S)-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]propanoate

methyl 3-[4-[(5S)-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]propanoate (PubChem CID 129242966) has the molecular formula C31H26ClFN6O3 and a molecular weight of 585.04 g/mol. Its IUPAC name is methyl 3-[4-[(5S)-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]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[(5S)-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]propanoate
• PubChem CID: 129242966
• Molecular Formula: C31H26ClFN6O3
• Molecular Weight: 585.04 g/mol
• Exact Mass: 584.17
• IUPAC Name: methyl 3-[4-[(5S)-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]propanoate
• SMILES: COC(=O)CCc1ccc([C@]2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5cc(Cl)ccc45)nc(N)c32)cc1
• InChI: InChI=1S/C31H26ClFN6O3/c1-31(19-10-7-17(8-11-19)9-14-24(40)42-2)25-27(34)35-29(36-28(25)37-30(31)41)26-21-13-12-20(32)15-23(21)39(38-26)16-18-5-3-4-6-22(18)33/h3-8,10-13,15H,9,14,16H2,1-2H3,(H3,34,35,36,37,41)/t31-/m0/s1
• InChIKey: SLSQJCSYHYQIBV-HKBQPEDESA-N
• XLogP: 5.28
• TPSA: 125.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.04
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(5S)-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]propanoate?

The IUPAC name of methyl 3-[4-[(5S)-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]propanoate (CID 129242966) is methyl 3-[4-[(5S)-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]propanoate.

What is the SMILES notation for methyl 3-[4-[(5S)-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]propanoate?

The canonical SMILES for methyl 3-[4-[(5S)-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]propanoate is COC(=O)CCc1ccc([C@]2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5cc(Cl)ccc45)nc(N)c32)cc1.

What is the InChIKey of methyl 3-[4-[(5S)-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]propanoate?

The InChIKey is SLSQJCSYHYQIBV-HKBQPEDESA-N. The full InChI is InChI=1S/C31H26ClFN6O3/c1-31(19-10-7-17(8-11-19)9-14-24(40)42-2)25-27(34)35-29(36-28(25)37-30(31)41)26-21-13-12-20(32)15-23(21)39(38-26)16-18-5-3-4-6-22(18)33/h3-8,10-13,15H,9,14,16H2,1-2H3,(H3,34,35,36,37,41)/t31-/m0/s1.

What are the key properties of methyl 3-[4-[(5S)-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]propanoate?

methyl 3-[4-[(5S)-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]propanoate has a molecular weight of 585.04 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[(5S)-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]propanoate is sourced from PubChem (CID 129242966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).