N-[5-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide

C28H32N6O4S2 — CID 122428430

About N-[5-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide

N-[5-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (PubChem CID 122428430) has the molecular formula C28H32N6O4S2 and a molecular weight of 580.74 g/mol. Its IUPAC name is N-[5-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
• PubChem CID: 122428430
• Molecular Formula: C28H32N6O4S2
• Molecular Weight: 580.74 g/mol
• Exact Mass: 580.19
• IUPAC Name: N-[5-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
• SMILES: COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCc5ccccc5C4)c(C)sc23)cc1NS(C)(=O)=O
• InChI: InChI=1S/C28H32N6O4S2/c1-18-22(17-33-9-8-19-6-4-5-7-20(19)16-33)25-26(39-18)24(30-28(31-25)34-10-12-38-13-11-34)21-14-23(32-40(3,35)36)27(37-2)29-15-21/h4-7,14-15,32H,8-13,16-17H2,1-3H3
• InChIKey: KOFIJXISQLDFNR-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 109.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.74
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?

The IUPAC name of N-[5-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (CID 122428430) is N-[5-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.

What is the SMILES notation for N-[5-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?

The canonical SMILES for N-[5-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCc5ccccc5C4)c(C)sc23)cc1NS(C)(=O)=O.

What is the InChIKey of N-[5-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?

The InChIKey is KOFIJXISQLDFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4S2/c1-18-22(17-33-9-8-19-6-4-5-7-20(19)16-33)25-26(39-18)24(30-28(31-25)34-10-12-38-13-11-34)21-14-23(32-40(3,35)36)27(37-2)29-15-21/h4-7,14-15,32H,8-13,16-17H2,1-3H3.

What are the key properties of N-[5-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?

N-[5-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide has a molecular weight of 580.74 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 122428430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).