(9aS)-N-[5-fluoro-7-[5-fluoro-6-[[oxo-bis(trideuteriomethyl)-λ6-sulfanylidene]amino]-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine

C26H27F2N7OS — CID 171607011

About (9aS)-N-[5-fluoro-7-[5-fluoro-6-[[oxo-bis(trideuteriomethyl)-λ6-sulfanylidene]amino]-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine

(9aS)-N-[5-fluoro-7-[5-fluoro-6-[[oxo-bis(trideuteriomethyl)-λ6-sulfanylidene]amino]-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine (PubChem CID 171607011) has the molecular formula C26H27F2N7OS and a molecular weight of 529.65 g/mol. Its IUPAC name is (9aS)-N-[5-fluoro-7-[5-fluoro-6-[[oxo-bis(trideuteriomethyl)-λ6-sulfanylidene]amino]-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine.

Molecular Properties

• Compound Name: (9aS)-N-[5-fluoro-7-[5-fluoro-6-[[oxo-bis(trideuteriomethyl)-λ6-sulfanylidene]amino]-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine
• PubChem CID: 171607011
• Molecular Formula: C26H27F2N7OS
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.23
• IUPAC Name: (9aS)-N-[5-fluoro-7-[5-fluoro-6-[[oxo-bis(trideuteriomethyl)-λ6-sulfanylidene]amino]-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine
• SMILES: [2H]C([2H])([2H])S(=O)(=Nc1nc(-n2cc(F)c3cnc(Nc4cc5c6c(c4)CN(C)C[C@H]6CCC5)nc32)ccc1F)C([2H])([2H])[2H]
• InChI: InChI=1S/C26H27F2N7OS/c1-34-12-16-6-4-5-15-9-18(10-17(13-34)23(15)16)30-26-29-11-19-21(28)14-35(25(19)32-26)22-8-7-20(27)24(31-22)33-37(2,3)36/h7-11,14,16H,4-6,12-13H2,1-3H3,(H,29,30,32)/t16-/m1/s1/i2D3,3D3
• InChIKey: OZOWLYJXGLLBOW-QJWHMFLDSA-N
• XLogP: 5.06
• TPSA: 88.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (9aS)-N-[5-fluoro-7-[5-fluoro-6-[[oxo-bis(trideuteriomethyl)-λ6-sulfanylidene]amino]-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine?

The IUPAC name of (9aS)-N-[5-fluoro-7-[5-fluoro-6-[[oxo-bis(trideuteriomethyl)-λ6-sulfanylidene]amino]-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine (CID 171607011) is (9aS)-N-[5-fluoro-7-[5-fluoro-6-[[oxo-bis(trideuteriomethyl)-λ6-sulfanylidene]amino]-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine.

What is the SMILES notation for (9aS)-N-[5-fluoro-7-[5-fluoro-6-[[oxo-bis(trideuteriomethyl)-λ6-sulfanylidene]amino]-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine?

The canonical SMILES for (9aS)-N-[5-fluoro-7-[5-fluoro-6-[[oxo-bis(trideuteriomethyl)-λ6-sulfanylidene]amino]-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine is [2H]C([2H])([2H])S(=O)(=Nc1nc(-n2cc(F)c3cnc(Nc4cc5c6c(c4)CN(C)C[C@H]6CCC5)nc32)ccc1F)C([2H])([2H])[2H].

What is the InChIKey of (9aS)-N-[5-fluoro-7-[5-fluoro-6-[[oxo-bis(trideuteriomethyl)-λ6-sulfanylidene]amino]-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine?

The InChIKey is OZOWLYJXGLLBOW-QJWHMFLDSA-N. The full InChI is InChI=1S/C26H27F2N7OS/c1-34-12-16-6-4-5-15-9-18(10-17(13-34)23(15)16)30-26-29-11-19-21(28)14-35(25(19)32-26)22-8-7-20(27)24(31-22)33-37(2,3)36/h7-11,14,16H,4-6,12-13H2,1-3H3,(H,29,30,32)/t16-/m1/s1/i2D3,3D3.

What are the key properties of (9aS)-N-[5-fluoro-7-[5-fluoro-6-[[oxo-bis(trideuteriomethyl)-λ6-sulfanylidene]amino]-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine?

(9aS)-N-[5-fluoro-7-[5-fluoro-6-[[oxo-bis(trideuteriomethyl)-λ6-sulfanylidene]amino]-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine has a molecular weight of 529.65 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9aS)-N-[5-fluoro-7-[5-fluoro-6-[[oxo-bis(trideuteriomethyl)-λ6-sulfanylidene]amino]-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine is sourced from PubChem (CID 171607011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).