N-[[4-[4-amino-5-[4-(ethyl-oxo-propan-2-yl-λ6-sulfanylidene)cyclohexa-1,5-dien-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]prop-2-enamide

C28H33N5O2S — CID 170710928

About N-[[4-[4-amino-5-[4-(ethyl-oxo-propan-2-yl-λ6-sulfanylidene)cyclohexa-1,5-dien-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]prop-2-enamide

N-[[4-[4-amino-5-[4-(ethyl-oxo-propan-2-yl-λ6-sulfanylidene)cyclohexa-1,5-dien-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]prop-2-enamide (PubChem CID 170710928) has the molecular formula C28H33N5O2S and a molecular weight of 503.67 g/mol. Its IUPAC name is N-[[4-[4-amino-5-[4-(ethyl-oxo-propan-2-yl-λ6-sulfanylidene)cyclohexa-1,5-dien-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[[4-[4-amino-5-[4-(ethyl-oxo-propan-2-yl-λ6-sulfanylidene)cyclohexa-1,5-dien-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]prop-2-enamide
• PubChem CID: 170710928
• Molecular Formula: C28H33N5O2S
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.24
• IUPAC Name: N-[[4-[4-amino-5-[4-(ethyl-oxo-propan-2-yl-λ6-sulfanylidene)cyclohexa-1,5-dien-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]prop-2-enamide
• SMILES: C=CC(=O)NCc1ccc(-c2c(C3=CCC(=S(=O)(CC)C(C)C)C=C3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C28H33N5O2S/c1-6-23(34)30-16-19-8-10-21(11-9-19)26-24(25-27(29)31-17-32-28(25)33(26)5)20-12-14-22(15-13-20)36(35,7-2)18(3)4/h6,8-14,17-18H,1,7,15-16H2,2-5H3,(H,30,34)(H2,29,31,32)
• InChIKey: PGGCZFYMJPBBEC-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.67
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-5-[4-(ethyl-oxo-propan-2-yl-λ6-sulfanylidene)cyclohexa-1,5-dien-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]prop-2-enamide?

The IUPAC name of N-[[4-[4-amino-5-[4-(ethyl-oxo-propan-2-yl-λ6-sulfanylidene)cyclohexa-1,5-dien-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]prop-2-enamide (CID 170710928) is N-[[4-[4-amino-5-[4-(ethyl-oxo-propan-2-yl-λ6-sulfanylidene)cyclohexa-1,5-dien-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]prop-2-enamide.

What is the SMILES notation for N-[[4-[4-amino-5-[4-(ethyl-oxo-propan-2-yl-λ6-sulfanylidene)cyclohexa-1,5-dien-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]prop-2-enamide?

The canonical SMILES for N-[[4-[4-amino-5-[4-(ethyl-oxo-propan-2-yl-λ6-sulfanylidene)cyclohexa-1,5-dien-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccc(-c2c(C3=CCC(=S(=O)(CC)C(C)C)C=C3)c3c(N)ncnc3n2C)cc1.

What is the InChIKey of N-[[4-[4-amino-5-[4-(ethyl-oxo-propan-2-yl-λ6-sulfanylidene)cyclohexa-1,5-dien-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]prop-2-enamide?

The InChIKey is PGGCZFYMJPBBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2S/c1-6-23(34)30-16-19-8-10-21(11-9-19)26-24(25-27(29)31-17-32-28(25)33(26)5)20-12-14-22(15-13-20)36(35,7-2)18(3)4/h6,8-14,17-18H,1,7,15-16H2,2-5H3,(H,30,34)(H2,29,31,32).

What are the key properties of N-[[4-[4-amino-5-[4-(ethyl-oxo-propan-2-yl-λ6-sulfanylidene)cyclohexa-1,5-dien-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]prop-2-enamide?

N-[[4-[4-amino-5-[4-(ethyl-oxo-propan-2-yl-λ6-sulfanylidene)cyclohexa-1,5-dien-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]prop-2-enamide has a molecular weight of 503.67 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-amino-5-[4-(ethyl-oxo-propan-2-yl-λ6-sulfanylidene)cyclohexa-1,5-dien-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 170710928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).