1-[6-[[4-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione

C31H28N6O3S — CID 172611326

About 1-[6-[[4-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione

1-[6-[[4-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione (PubChem CID 172611326) has the molecular formula C31H28N6O3S and a molecular weight of 564.67 g/mol. Its IUPAC name is 1-[6-[[4-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[6-[[4-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 172611326
• Molecular Formula: C31H28N6O3S
• Molecular Weight: 564.67 g/mol
• Exact Mass: 564.19
• IUPAC Name: 1-[6-[[4-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
• SMILES: Cc1nc(C2=CCN(Cc3ccc4c(c3)CN(N3CCC(=O)NC3=O)C4=O)CC2)c2c(-c3ccccc3)csc2n1
• InChI: InChI=1S/C31H28N6O3S/c1-19-32-28(27-25(18-41-29(27)33-19)21-5-3-2-4-6-21)22-9-12-35(13-10-22)16-20-7-8-24-23(15-20)17-37(30(24)39)36-14-11-26(38)34-31(36)40/h2-9,15,18H,10-14,16-17H2,1H3,(H,34,38,40)
• InChIKey: VAGXUQWDGAKHCM-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 98.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.67
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[6-[[4-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione (CID 172611326) is 1-[6-[[4-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[6-[[4-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[6-[[4-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione is Cc1nc(C2=CCN(Cc3ccc4c(c3)CN(N3CCC(=O)NC3=O)C4=O)CC2)c2c(-c3ccccc3)csc2n1.

What is the InChIKey of 1-[6-[[4-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?

The InChIKey is VAGXUQWDGAKHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O3S/c1-19-32-28(27-25(18-41-29(27)33-19)21-5-3-2-4-6-21)22-9-12-35(13-10-22)16-20-7-8-24-23(15-20)17-37(30(24)39)36-14-11-26(38)34-31(36)40/h2-9,15,18H,10-14,16-17H2,1H3,(H,34,38,40).

What are the key properties of 1-[6-[[4-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?

1-[6-[[4-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione has a molecular weight of 564.67 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[4-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 172611326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).