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

C27H33FN8OS — CID 155161151

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

7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-propylpyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 155161151) has the molecular formula C27H33FN8OS and a molecular weight of 536.68 g/mol. Its IUPAC name is 7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-propylpyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-propylpyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 155161151
• Molecular Formula: C27H33FN8OS
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.25
• IUPAC Name: 7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-propylpyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: CCCc1c(F)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(N=S(C)(C)=O)n1
• InChI: InChI=1S/C27H33FN8OS/c1-5-7-22-25(28)21-18-29-27(30-19-10-12-20(13-11-19)35-16-14-34(2)15-17-35)32-26(21)36(22)24-9-6-8-23(31-24)33-38(3,4)37/h6,8-13,18H,5,7,14-17H2,1-4H3,(H,29,30,32)
• InChIKey: NWEDEPCAYFMTQR-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 91.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-propylpyrrolo[2,3-d]pyrimidin-2-amine (CID 155161151) is 7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-propylpyrrolo[2,3-d]pyrimidin-2-amine.

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

The canonical SMILES for 7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-propylpyrrolo[2,3-d]pyrimidin-2-amine is CCCc1c(F)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(N=S(C)(C)=O)n1.

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

The InChIKey is NWEDEPCAYFMTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN8OS/c1-5-7-22-25(28)21-18-29-27(30-19-10-12-20(13-11-19)35-16-14-34(2)15-17-35)32-26(21)36(22)24-9-6-8-23(31-24)33-38(3,4)37/h6,8-13,18H,5,7,14-17H2,1-4H3,(H,29,30,32).

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

7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-propylpyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 536.68 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-propylpyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 155161151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).