7-[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,2,3,4-tetrahydrothieno[2,3-e][1,4]diazepin-5-one

C26H28F3N7OS — CID 168889170

About 7-[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,2,3,4-tetrahydrothieno[2,3-e][1,4]diazepin-5-one

7-[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,2,3,4-tetrahydrothieno[2,3-e][1,4]diazepin-5-one (PubChem CID 168889170) has the molecular formula C26H28F3N7OS and a molecular weight of 543.62 g/mol. Its IUPAC name is 7-[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,2,3,4-tetrahydrothieno[2,3-e][1,4]diazepin-5-one.

Molecular Properties

• Compound Name: 7-[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,2,3,4-tetrahydrothieno[2,3-e][1,4]diazepin-5-one
• PubChem CID: 168889170
• Molecular Formula: C26H28F3N7OS
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.20
• IUPAC Name: 7-[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,2,3,4-tetrahydrothieno[2,3-e][1,4]diazepin-5-one
• SMILES: CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)NCCNC5=O)n3)c(C3CC3)c2)CC1
• InChI: InChI=1S/C26H28F3N7OS/c1-35-8-10-36(11-9-35)16-4-5-20(17(12-16)15-2-3-15)33-25-32-14-19(26(27,28)29)22(34-25)21-13-18-23(37)30-6-7-31-24(18)38-21/h4-5,12-15,31H,2-3,6-11H2,1H3,(H,30,37)(H,32,33,34)
• InChIKey: FQNTVWLWQWCKLC-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 85.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,2,3,4-tetrahydrothieno[2,3-e][1,4]diazepin-5-one?

The IUPAC name of 7-[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,2,3,4-tetrahydrothieno[2,3-e][1,4]diazepin-5-one (CID 168889170) is 7-[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,2,3,4-tetrahydrothieno[2,3-e][1,4]diazepin-5-one.

What is the SMILES notation for 7-[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,2,3,4-tetrahydrothieno[2,3-e][1,4]diazepin-5-one?

The canonical SMILES for 7-[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,2,3,4-tetrahydrothieno[2,3-e][1,4]diazepin-5-one is CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)NCCNC5=O)n3)c(C3CC3)c2)CC1.

What is the InChIKey of 7-[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,2,3,4-tetrahydrothieno[2,3-e][1,4]diazepin-5-one?

The InChIKey is FQNTVWLWQWCKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7OS/c1-35-8-10-36(11-9-35)16-4-5-20(17(12-16)15-2-3-15)33-25-32-14-19(26(27,28)29)22(34-25)21-13-18-23(37)30-6-7-31-24(18)38-21/h4-5,12-15,31H,2-3,6-11H2,1H3,(H,30,37)(H,32,33,34).

What are the key properties of 7-[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,2,3,4-tetrahydrothieno[2,3-e][1,4]diazepin-5-one?

7-[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,2,3,4-tetrahydrothieno[2,3-e][1,4]diazepin-5-one has a molecular weight of 543.62 g/mol, XLogP of 4.75, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,2,3,4-tetrahydrothieno[2,3-e][1,4]diazepin-5-one is sourced from PubChem (CID 168889170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).