6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine

C28H33FN8O2S — CID 155161321

About 6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine

6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 155161321) has the molecular formula C28H33FN8O2S and a molecular weight of 564.69 g/mol. Its IUPAC name is 6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 155161321
• Molecular Formula: C28H33FN8O2S
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.24
• IUPAC Name: 6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: COc1cc(Nc2ncc3c(F)c(C4CC4)n(-c4cccc(N=S(C)(C)=O)n4)c3n2)ccc1N1CCN(C)CC1
• InChI: InChI=1S/C28H33FN8O2S/c1-35-12-14-36(15-13-35)21-11-10-19(16-22(21)39-2)31-28-30-17-20-25(29)26(18-8-9-18)37(27(20)33-28)24-7-5-6-23(32-24)34-40(3,4)38/h5-7,10-11,16-18H,8-9,12-15H2,1-4H3,(H,30,31,33)
• InChIKey: ISIVUSXEKXTQMU-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 100.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of 6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 155161321) is 6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for 6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for 6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine is COc1cc(Nc2ncc3c(F)c(C4CC4)n(-c4cccc(N=S(C)(C)=O)n4)c3n2)ccc1N1CCN(C)CC1.

What is the InChIKey of 6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is ISIVUSXEKXTQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN8O2S/c1-35-12-14-36(15-13-35)21-11-10-19(16-22(21)39-2)31-28-30-17-20-25(29)26(18-8-9-18)37(27(20)33-28)24-7-5-6-23(32-24)34-40(3,4)38/h5-7,10-11,16-18H,8-9,12-15H2,1-4H3,(H,30,31,33).

What are the key properties of 6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?

6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 564.69 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 155161321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).