4-(2-chloro-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)morpholine;bis(N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide);N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide

C102H100BClF12N20O12S4 — CID 159222060

About 4-(2-chloro-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)morpholine;bis(N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide);N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide

4-(2-chloro-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)morpholine;bis(N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide);N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 159222060) has the molecular formula C102H100BClF12N20O12S4 and a molecular weight of 2200.56 g/mol. Its IUPAC name is 4-(2-chloro-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)morpholine;bis(N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide);N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-(2-chloro-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)morpholine;bis(N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide);N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 159222060
• Molecular Formula: C102H100BClF12N20O12S4
• Molecular Weight: 2200.56 g/mol
• Exact Mass: 2198.63
• IUPAC Name: 4-(2-chloro-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)morpholine;bis(N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide);N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc2c(c(N3CCOCC3)n1)CS(=O)(=O)C2.Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc2c(c(N3CCOCC3)n1)CSC2.Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc2c(c(N3CCOCC3)n1)CSC2.Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1B1OC(C)(C)C(C)(C)O1.Clc1nc2c(c(N3CCOCC3)n1)CSC2
• InChI: InChI=1S/C24H22F3N5O4S.2C24H22F3N5O2S.C20H22BF3N2O3.C10H12ClN3OS/c1-14-18(10-17(11-28-14)29-23(33)15-3-2-4-16(9-15)24(25,26)27)21-30-20-13-37(34,35)12-19(20)22(31-21)32-5-7-36-8-6-32;2*1-14-18(21-30-20-13-35-12-19(20)22(31-21)32-5-7-34-8-6-32)10-17(11-28-14)29-23(33)15-3-2-4-16(9-15)24(25,26)27;1-12-16(21-28-18(2,3)19(4,5)29-21)10-15(11-25-12)26-17(27)13-7-6-8-14(9-13)20(22,23)24;11-10-12-8-6-16-5-7(8)9(13-10)14-1-3-15-4-2-14/h2-4,9-11H,5-8,12-13H2,1H3,(H,29,33);2*2-4,9-11H,5-8,12-13H2,1H3,(H,29,33);6-11H,1-5H3,(H,26,27);1-6H2
• InChIKey: KRUWQWLYIPXTCR-UHFFFAOYSA-N
• XLogP: 18.46
• TPSA: 373.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 16
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2200.56
LogP ≤ 5	18.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)morpholine;bis(N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide);N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 4-(2-chloro-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)morpholine;bis(N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide);N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 159222060) is 4-(2-chloro-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)morpholine;bis(N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide);N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-(2-chloro-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)morpholine;bis(N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide);N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for 4-(2-chloro-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)morpholine;bis(N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide);N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc2c(c(N3CCOCC3)n1)CS(=O)(=O)C2.Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc2c(c(N3CCOCC3)n1)CSC2.Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc2c(c(N3CCOCC3)n1)CSC2.Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1B1OC(C)(C)C(C)(C)O1.Clc1nc2c(c(N3CCOCC3)n1)CSC2.

What is the InChIKey of 4-(2-chloro-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)morpholine;bis(N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide);N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide?

The InChIKey is KRUWQWLYIPXTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O4S.2C24H22F3N5O2S.C20H22BF3N2O3.C10H12ClN3OS/c1-14-18(10-17(11-28-14)29-23(33)15-3-2-4-16(9-15)24(25,26)27)21-30-20-13-37(34,35)12-19(20)22(31-21)32-5-7-36-8-6-32;2*1-14-18(21-30-20-13-35-12-19(20)22(31-21)32-5-7-34-8-6-32)10-17(11-28-14)29-23(33)15-3-2-4-16(9-15)24(25,26)27;1-12-16(21-28-18(2,3)19(4,5)29-21)10-15(11-25-12)26-17(27)13-7-6-8-14(9-13)20(22,23)24;11-10-12-8-6-16-5-7(8)9(13-10)14-1-3-15-4-2-14/h2-4,9-11H,5-8,12-13H2,1H3,(H,29,33);2*2-4,9-11H,5-8,12-13H2,1H3,(H,29,33);6-11H,1-5H3,(H,26,27);1-6H2.

What are the key properties of 4-(2-chloro-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)morpholine;bis(N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide);N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide?

4-(2-chloro-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)morpholine;bis(N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide);N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 2200.56 g/mol, XLogP of 18.46, 16 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)morpholine;bis(N-[6-methyl-5-(4-morpholin-4-yl-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide);N-[6-methyl-5-(4-morpholin-4-yl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 159222060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).