N-[2-(2,6-dimethylmorpholin-4-yl)-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methylsulfanyl-1,3-benzothiazol-6-amine

C25H29N7O2S2 — CID 68942327

About N-[2-(2,6-dimethylmorpholin-4-yl)-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methylsulfanyl-1,3-benzothiazol-6-amine

N-[2-(2,6-dimethylmorpholin-4-yl)-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methylsulfanyl-1,3-benzothiazol-6-amine (PubChem CID 68942327) has the molecular formula C25H29N7O2S2 and a molecular weight of 523.69 g/mol. Its IUPAC name is N-[2-(2,6-dimethylmorpholin-4-yl)-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methylsulfanyl-1,3-benzothiazol-6-amine.

Molecular Properties

• Compound Name: N-[2-(2,6-dimethylmorpholin-4-yl)-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
• PubChem CID: 68942327
• Molecular Formula: C25H29N7O2S2
• Molecular Weight: 523.69 g/mol
• Exact Mass: 523.18
• IUPAC Name: N-[2-(2,6-dimethylmorpholin-4-yl)-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
• SMILES: CSc1nc2ccc(Nc3ccc4c(N5CCOCC5)nc(N5CC(C)OC(C)C5)nc4n3)cc2s1
• InChI: InChI=1S/C25H29N7O2S2/c1-15-13-32(14-16(2)34-15)24-29-22-18(23(30-24)31-8-10-33-11-9-31)5-7-21(28-22)26-17-4-6-19-20(12-17)36-25(27-19)35-3/h4-7,12,15-16H,8-11,13-14H2,1-3H3,(H,26,28,29,30)
• InChIKey: QRGMIVYHMLTHKX-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 88.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.69
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylmorpholin-4-yl)-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methylsulfanyl-1,3-benzothiazol-6-amine?

The IUPAC name of N-[2-(2,6-dimethylmorpholin-4-yl)-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methylsulfanyl-1,3-benzothiazol-6-amine (CID 68942327) is N-[2-(2,6-dimethylmorpholin-4-yl)-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methylsulfanyl-1,3-benzothiazol-6-amine.

What is the SMILES notation for N-[2-(2,6-dimethylmorpholin-4-yl)-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methylsulfanyl-1,3-benzothiazol-6-amine?

The canonical SMILES for N-[2-(2,6-dimethylmorpholin-4-yl)-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methylsulfanyl-1,3-benzothiazol-6-amine is CSc1nc2ccc(Nc3ccc4c(N5CCOCC5)nc(N5CC(C)OC(C)C5)nc4n3)cc2s1.

What is the InChIKey of N-[2-(2,6-dimethylmorpholin-4-yl)-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methylsulfanyl-1,3-benzothiazol-6-amine?

The InChIKey is QRGMIVYHMLTHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2S2/c1-15-13-32(14-16(2)34-15)24-29-22-18(23(30-24)31-8-10-33-11-9-31)5-7-21(28-22)26-17-4-6-19-20(12-17)36-25(27-19)35-3/h4-7,12,15-16H,8-11,13-14H2,1-3H3,(H,26,28,29,30).

What are the key properties of N-[2-(2,6-dimethylmorpholin-4-yl)-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methylsulfanyl-1,3-benzothiazol-6-amine?

N-[2-(2,6-dimethylmorpholin-4-yl)-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methylsulfanyl-1,3-benzothiazol-6-amine has a molecular weight of 523.69 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,6-dimethylmorpholin-4-yl)-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methylsulfanyl-1,3-benzothiazol-6-amine is sourced from PubChem (CID 68942327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).