6-(6-amino-3-pyridinyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-[[methyl(propan-2-yl)amino]methyl]thieno[2,3-d]pyrimidine-2,4-dione

C29H28F2N6O3S — CID 175331124

About 6-(6-amino-3-pyridinyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-[[methyl(propan-2-yl)amino]methyl]thieno[2,3-d]pyrimidine-2,4-dione

6-(6-amino-3-pyridinyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-[[methyl(propan-2-yl)amino]methyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 175331124) has the molecular formula C29H28F2N6O3S and a molecular weight of 578.65 g/mol. Its IUPAC name is 6-(6-amino-3-pyridinyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-[[methyl(propan-2-yl)amino]methyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-(6-amino-3-pyridinyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-[[methyl(propan-2-yl)amino]methyl]thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 175331124
• Molecular Formula: C29H28F2N6O3S
• Molecular Weight: 578.65 g/mol
• Exact Mass: 578.19
• IUPAC Name: 6-(6-amino-3-pyridinyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-[[methyl(propan-2-yl)amino]methyl]thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COc1ccc(-n2c(=O)c3c(CN(C)C(C)C)c(-c4ccc(N)nc4)sc3n(Cc3c(F)cccc3F)c2=O)cn1
• InChI: InChI=1S/C29H28F2N6O3S/c1-16(2)35(3)14-20-25-27(38)37(18-9-11-24(40-4)34-13-18)29(39)36(15-19-21(30)6-5-7-22(19)31)28(25)41-26(20)17-8-10-23(32)33-12-17/h5-13,16H,14-15H2,1-4H3,(H2,32,33)
• InChIKey: JLQUDJVYOCKSMV-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 108.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.65
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-(6-amino-3-pyridinyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-[[methyl(propan-2-yl)amino]methyl]thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 6-(6-amino-3-pyridinyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-[[methyl(propan-2-yl)amino]methyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 175331124) is 6-(6-amino-3-pyridinyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-[[methyl(propan-2-yl)amino]methyl]thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 6-(6-amino-3-pyridinyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-[[methyl(propan-2-yl)amino]methyl]thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 6-(6-amino-3-pyridinyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-[[methyl(propan-2-yl)amino]methyl]thieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(-n2c(=O)c3c(CN(C)C(C)C)c(-c4ccc(N)nc4)sc3n(Cc3c(F)cccc3F)c2=O)cn1.

What is the InChIKey of 6-(6-amino-3-pyridinyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-[[methyl(propan-2-yl)amino]methyl]thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is JLQUDJVYOCKSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O3S/c1-16(2)35(3)14-20-25-27(38)37(18-9-11-24(40-4)34-13-18)29(39)36(15-19-21(30)6-5-7-22(19)31)28(25)41-26(20)17-8-10-23(32)33-12-17/h5-13,16H,14-15H2,1-4H3,(H2,32,33).

What are the key properties of 6-(6-amino-3-pyridinyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-[[methyl(propan-2-yl)amino]methyl]thieno[2,3-d]pyrimidine-2,4-dione?

6-(6-amino-3-pyridinyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-[[methyl(propan-2-yl)amino]methyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 578.65 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6-amino-3-pyridinyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxy-3-pyridinyl)-5-[[methyl(propan-2-yl)amino]methyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 175331124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).