N-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)-1-methylsulfonylpiperidin-4-amine

C27H37N7O4S2 — CID 71121583

About N-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)-1-methylsulfonylpiperidin-4-amine

N-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)-1-methylsulfonylpiperidin-4-amine (PubChem CID 71121583) has the molecular formula C27H37N7O4S2 and a molecular weight of 587.77 g/mol. Its IUPAC name is N-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)-1-methylsulfonylpiperidin-4-amine.

Molecular Properties

• Compound Name: N-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)-1-methylsulfonylpiperidin-4-amine
• PubChem CID: 71121583
• Molecular Formula: C27H37N7O4S2
• Molecular Weight: 587.77 g/mol
• Exact Mass: 587.23
• IUPAC Name: N-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)-1-methylsulfonylpiperidin-4-amine
• SMILES: COCCN(CC1Cc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2S1)C1CCN(S(C)(=O)=O)CC1
• InChI: InChI=1S/C27H37N7O4S2/c1-37-13-10-33(19-6-8-34(9-7-19)40(2,35)36)18-20-16-24-25(39-20)27(32-11-14-38-15-12-32)30-26(29-24)21-4-3-5-23-22(21)17-28-31-23/h3-5,17,19-20H,6-16,18H2,1-2H3,(H,28,31)
• InChIKey: BBNYJJBFRKSUSV-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 116.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.77
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)-1-methylsulfonylpiperidin-4-amine?

The IUPAC name of N-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)-1-methylsulfonylpiperidin-4-amine (CID 71121583) is N-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)-1-methylsulfonylpiperidin-4-amine.

What is the SMILES notation for N-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)-1-methylsulfonylpiperidin-4-amine?

The canonical SMILES for N-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)-1-methylsulfonylpiperidin-4-amine is COCCN(CC1Cc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2S1)C1CCN(S(C)(=O)=O)CC1.

What is the InChIKey of N-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)-1-methylsulfonylpiperidin-4-amine?

The InChIKey is BBNYJJBFRKSUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O4S2/c1-37-13-10-33(19-6-8-34(9-7-19)40(2,35)36)18-20-16-24-25(39-20)27(32-11-14-38-15-12-32)30-26(29-24)21-4-3-5-23-22(21)17-28-31-23/h3-5,17,19-20H,6-16,18H2,1-2H3,(H,28,31).

What are the key properties of N-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)-1-methylsulfonylpiperidin-4-amine?

N-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)-1-methylsulfonylpiperidin-4-amine has a molecular weight of 587.77 g/mol, XLogP of 2.25, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)-1-methylsulfonylpiperidin-4-amine is sourced from PubChem (CID 71121583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).