N-[5-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

C26H29F2N7O2S — CID 146605122

About N-[5-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

N-[5-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 146605122) has the molecular formula C26H29F2N7O2S and a molecular weight of 541.63 g/mol. Its IUPAC name is N-[5-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[5-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• PubChem CID: 146605122
• Molecular Formula: C26H29F2N7O2S
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.21
• IUPAC Name: N-[5-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(C)N5CCS(=O)(=O)CC5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C26H29F2N7O2S/c1-15(2)35-17(4)31-25-20(27)11-19(12-22(25)35)24-21(28)14-30-26(33-24)32-23-6-5-18(13-29-23)16(3)34-7-9-38(36,37)10-8-34/h5-6,11-16H,7-10H2,1-4H3,(H,29,30,32,33)
• InChIKey: QVHNFBGLXPXSIA-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 105.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

The IUPAC name of N-[5-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 146605122) is N-[5-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

What is the SMILES notation for N-[5-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

The canonical SMILES for N-[5-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(C)N5CCS(=O)(=O)CC5)cn4)ncc3F)cc2n1C(C)C.

What is the InChIKey of N-[5-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

The InChIKey is QVHNFBGLXPXSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N7O2S/c1-15(2)35-17(4)31-25-20(27)11-19(12-22(25)35)24-21(28)14-30-26(33-24)32-23-6-5-18(13-29-23)16(3)34-7-9-38(36,37)10-8-34/h5-6,11-16H,7-10H2,1-4H3,(H,29,30,32,33).

What are the key properties of N-[5-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

N-[5-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine has a molecular weight of 541.63 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 146605122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).