N-[7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]-3-methyl-10-thia-3-azatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),6,8-tetraen-7-amine

C26H26FN7OS2 — CID 171606949

About N-[7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]-3-methyl-10-thia-3-azatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),6,8-tetraen-7-amine

N-[7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]-3-methyl-10-thia-3-azatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),6,8-tetraen-7-amine (PubChem CID 171606949) has the molecular formula C26H26FN7OS2 and a molecular weight of 535.67 g/mol. Its IUPAC name is N-[7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]-3-methyl-10-thia-3-azatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),6,8-tetraen-7-amine.

Molecular Properties

• Compound Name: N-[7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]-3-methyl-10-thia-3-azatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),6,8-tetraen-7-amine
• PubChem CID: 171606949
• Molecular Formula: C26H26FN7OS2
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.16
• IUPAC Name: N-[7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]-3-methyl-10-thia-3-azatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),6,8-tetraen-7-amine
• SMILES: CN1CC2=CCCSc3cc(Nc4ncc5c(F)cn(-c6cccc(N=S(C)(C)=O)n6)c5n4)cc(c32)C1
• InChI: InChI=1S/C26H26FN7OS2/c1-33-13-16-6-5-9-36-21-11-18(10-17(14-33)24(16)21)29-26-28-12-19-20(27)15-34(25(19)31-26)23-8-4-7-22(30-23)32-37(2,3)35/h4,6-8,10-12,15H,5,9,13-14H2,1-3H3,(H,28,29,31)
• InChIKey: NDEPNMOBBFFUAW-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 88.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]-3-methyl-10-thia-3-azatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),6,8-tetraen-7-amine?

The IUPAC name of N-[7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]-3-methyl-10-thia-3-azatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),6,8-tetraen-7-amine (CID 171606949) is N-[7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]-3-methyl-10-thia-3-azatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),6,8-tetraen-7-amine.

What is the SMILES notation for N-[7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]-3-methyl-10-thia-3-azatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),6,8-tetraen-7-amine?

The canonical SMILES for N-[7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]-3-methyl-10-thia-3-azatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),6,8-tetraen-7-amine is CN1CC2=CCCSc3cc(Nc4ncc5c(F)cn(-c6cccc(N=S(C)(C)=O)n6)c5n4)cc(c32)C1.

What is the InChIKey of N-[7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]-3-methyl-10-thia-3-azatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),6,8-tetraen-7-amine?

The InChIKey is NDEPNMOBBFFUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7OS2/c1-33-13-16-6-5-9-36-21-11-18(10-17(14-33)24(16)21)29-26-28-12-19-20(27)15-34(25(19)31-26)23-8-4-7-22(30-23)32-37(2,3)35/h4,6-8,10-12,15H,5,9,13-14H2,1-3H3,(H,28,29,31).

What are the key properties of N-[7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]-3-methyl-10-thia-3-azatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),6,8-tetraen-7-amine?

N-[7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]-3-methyl-10-thia-3-azatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),6,8-tetraen-7-amine has a molecular weight of 535.67 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]-3-methyl-10-thia-3-azatricyclo[7.4.1.05,14]tetradeca-1(13),5(14),6,8-tetraen-7-amine is sourced from PubChem (CID 171606949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).