ethane;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine

C26H41N7O3S2 — CID 145097077

About ethane;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine

ethane;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine (PubChem CID 145097077) has the molecular formula C26H41N7O3S2 and a molecular weight of 563.79 g/mol. Its IUPAC name is ethane;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: ethane;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine
• PubChem CID: 145097077
• Molecular Formula: C26H41N7O3S2
• Molecular Weight: 563.79 g/mol
• Exact Mass: 563.27
• IUPAC Name: ethane;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine
• SMILES: CC.CC.Cc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)cc12
• InChI: InChI=1S/C22H29N7O3S2.2C2H6/c1-15-17-11-18(16-12-24-22(23)25-13-16)26-21(28-7-9-32-10-8-28)20(17)33-19(15)14-27-3-5-29(6-4-27)34(2,30)31;2*1-2/h11-13H,3-10,14H2,1-2H3,(H2,23,24,25);2*1-2H3
• InChIKey: VVBWDAZIYAKXAJ-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 117.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.79
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethane;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine?

The IUPAC name of ethane;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine (CID 145097077) is ethane;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine.

What is the SMILES notation for ethane;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine?

The canonical SMILES for ethane;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine is CC.CC.Cc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)cc12.

What is the InChIKey of ethane;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine?

The InChIKey is VVBWDAZIYAKXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3S2.2C2H6/c1-15-17-11-18(16-12-24-22(23)25-13-16)26-21(28-7-9-32-10-8-28)20(17)33-19(15)14-27-3-5-29(6-4-27)34(2,30)31;2*1-2/h11-13H,3-10,14H2,1-2H3,(H2,23,24,25);2*1-2H3.

What are the key properties of ethane;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine?

ethane;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine has a molecular weight of 563.79 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-[3-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 145097077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).