4-[(2-methoxy-6-methyl-7,8-dihydro-1,8-naphthyridin-3-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C25H27F3N6O2S — CID 123272753

About 4-[(2-methoxy-6-methyl-7,8-dihydro-1,8-naphthyridin-3-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

4-[(2-methoxy-6-methyl-7,8-dihydro-1,8-naphthyridin-3-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 123272753) has the molecular formula C25H27F3N6O2S and a molecular weight of 532.59 g/mol. Its IUPAC name is 4-[(2-methoxy-6-methyl-7,8-dihydro-1,8-naphthyridin-3-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[(2-methoxy-6-methyl-7,8-dihydro-1,8-naphthyridin-3-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 123272753
• Molecular Formula: C25H27F3N6O2S
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.19
• IUPAC Name: 4-[(2-methoxy-6-methyl-7,8-dihydro-1,8-naphthyridin-3-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: COc1nc2c(cc1Nc1ncnc3sc4c(c13)CCC(C(=O)N(C)CCC(F)(F)F)C4)C=C(C)CN2
• InChI: InChI=1S/C25H27F3N6O2S/c1-13-8-15-9-17(22(36-3)33-20(15)29-11-13)32-21-19-16-5-4-14(10-18(16)37-23(19)31-12-30-21)24(35)34(2)7-6-25(26,27)28/h8-9,12,14H,4-7,10-11H2,1-3H3,(H,29,33)(H,30,31,32)
• InChIKey: SZLAFSOPKLVXOI-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxy-6-methyl-7,8-dihydro-1,8-naphthyridin-3-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The IUPAC name of 4-[(2-methoxy-6-methyl-7,8-dihydro-1,8-naphthyridin-3-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 123272753) is 4-[(2-methoxy-6-methyl-7,8-dihydro-1,8-naphthyridin-3-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 4-[(2-methoxy-6-methyl-7,8-dihydro-1,8-naphthyridin-3-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The canonical SMILES for 4-[(2-methoxy-6-methyl-7,8-dihydro-1,8-naphthyridin-3-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is COc1nc2c(cc1Nc1ncnc3sc4c(c13)CCC(C(=O)N(C)CCC(F)(F)F)C4)C=C(C)CN2.

What is the InChIKey of 4-[(2-methoxy-6-methyl-7,8-dihydro-1,8-naphthyridin-3-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The InChIKey is SZLAFSOPKLVXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O2S/c1-13-8-15-9-17(22(36-3)33-20(15)29-11-13)32-21-19-16-5-4-14(10-18(16)37-23(19)31-12-30-21)24(35)34(2)7-6-25(26,27)28/h8-9,12,14H,4-7,10-11H2,1-3H3,(H,29,33)(H,30,31,32).

What are the key properties of 4-[(2-methoxy-6-methyl-7,8-dihydro-1,8-naphthyridin-3-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

4-[(2-methoxy-6-methyl-7,8-dihydro-1,8-naphthyridin-3-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 532.59 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-methoxy-6-methyl-7,8-dihydro-1,8-naphthyridin-3-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 123272753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).