N-[[4-[4-amino-5-[4-[(cyclopentyl-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]methyl]prop-2-enamide

C29H31FN6O2S — CID 170710915

About N-[[4-[4-amino-5-[4-[(cyclopentyl-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]methyl]prop-2-enamide

N-[[4-[4-amino-5-[4-[(cyclopentyl-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]methyl]prop-2-enamide (PubChem CID 170710915) has the molecular formula C29H31FN6O2S and a molecular weight of 546.67 g/mol. Its IUPAC name is N-[[4-[4-amino-5-[4-[(cyclopentyl-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[[4-[4-amino-5-[4-[(cyclopentyl-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]methyl]prop-2-enamide
• PubChem CID: 170710915
• Molecular Formula: C29H31FN6O2S
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.22
• IUPAC Name: N-[[4-[4-amino-5-[4-[(cyclopentyl-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]methyl]prop-2-enamide
• SMILES: C=CC(=O)NCc1ccc(-c2c(-c3ccc(N=S(C)(=O)C4CCCC4)cc3)c3c(N)ncnc3n2C)c(F)c1
• InChI: InChI=1S/C29H31FN6O2S/c1-4-24(37)32-16-18-9-14-22(23(30)15-18)27-25(26-28(31)33-17-34-29(26)36(27)2)19-10-12-20(13-11-19)35-39(3,38)21-7-5-6-8-21/h4,9-15,17,21H,1,5-8,16H2,2-3H3,(H,32,37)(H2,31,33,34)
• InChIKey: PMDVCYWKMZMKMI-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 115.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
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 N-[[4-[4-amino-5-[4-[(cyclopentyl-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]methyl]prop-2-enamide?

The IUPAC name of N-[[4-[4-amino-5-[4-[(cyclopentyl-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]methyl]prop-2-enamide (CID 170710915) is N-[[4-[4-amino-5-[4-[(cyclopentyl-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]methyl]prop-2-enamide.

What is the SMILES notation for N-[[4-[4-amino-5-[4-[(cyclopentyl-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]methyl]prop-2-enamide?

The canonical SMILES for N-[[4-[4-amino-5-[4-[(cyclopentyl-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccc(-c2c(-c3ccc(N=S(C)(=O)C4CCCC4)cc3)c3c(N)ncnc3n2C)c(F)c1.

What is the InChIKey of N-[[4-[4-amino-5-[4-[(cyclopentyl-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]methyl]prop-2-enamide?

The InChIKey is PMDVCYWKMZMKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O2S/c1-4-24(37)32-16-18-9-14-22(23(30)15-18)27-25(26-28(31)33-17-34-29(26)36(27)2)19-10-12-20(13-11-19)35-39(3,38)21-7-5-6-8-21/h4,9-15,17,21H,1,5-8,16H2,2-3H3,(H,32,37)(H2,31,33,34).

What are the key properties of N-[[4-[4-amino-5-[4-[(cyclopentyl-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]methyl]prop-2-enamide?

N-[[4-[4-amino-5-[4-[(cyclopentyl-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]methyl]prop-2-enamide has a molecular weight of 546.67 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-amino-5-[4-[(cyclopentyl-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]methyl]prop-2-enamide is sourced from PubChem (CID 170710915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).