7-(3-chloro-2-pyridinyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

C25H26ClF3N6O3S — CID 11421892

About 7-(3-chloro-2-pyridinyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

7-(3-chloro-2-pyridinyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 11421892) has the molecular formula C25H26ClF3N6O3S and a molecular weight of 583.04 g/mol. Its IUPAC name is 7-(3-chloro-2-pyridinyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-(3-chloro-2-pyridinyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 11421892
• Molecular Formula: C25H26ClF3N6O3S
• Molecular Weight: 583.04 g/mol
• Exact Mass: 582.14
• IUPAC Name: 7-(3-chloro-2-pyridinyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
• SMILES: O=S1(=O)CCN(CCOc2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2Cl)C3)CC1
• InChI: InChI=1S/C25H26ClF3N6O3S/c26-20-2-1-8-30-23(20)35-9-7-19-21(16-35)32-24(38-13-10-34-11-14-39(36,37)15-12-34)33-22(19)31-18-5-3-17(4-6-18)25(27,28)29/h1-6,8H,7,9-16H2,(H,31,32,33)
• InChIKey: BXOARCLORBBZOP-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 100.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.04
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-2-pyridinyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of 7-(3-chloro-2-pyridinyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 11421892) is 7-(3-chloro-2-pyridinyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 7-(3-chloro-2-pyridinyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 7-(3-chloro-2-pyridinyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is O=S1(=O)CCN(CCOc2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2Cl)C3)CC1.

What is the InChIKey of 7-(3-chloro-2-pyridinyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is BXOARCLORBBZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N6O3S/c26-20-2-1-8-30-23(20)35-9-7-19-21(16-35)32-24(38-13-10-34-11-14-39(36,37)15-12-34)33-22(19)31-18-5-3-17(4-6-18)25(27,28)29/h1-6,8H,7,9-16H2,(H,31,32,33).

What are the key properties of 7-(3-chloro-2-pyridinyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?

7-(3-chloro-2-pyridinyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 583.04 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-chloro-2-pyridinyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 11421892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).