N-[[5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C21H23F6N7O4S — CID 155846991

About N-[[5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

N-[[5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155846991) has the molecular formula C21H23F6N7O4S and a molecular weight of 583.52 g/mol. Its IUPAC name is N-[[5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[[5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155846991
• Molecular Formula: C21H23F6N7O4S
• Molecular Weight: 583.52 g/mol
• Exact Mass: 583.14
• IUPAC Name: N-[[5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ncsc1CN1Cc2ccnn2CC(CNc2ncccn2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H21N7S.2C2HF3O2/c1-13-16(25-12-21-13)11-23-8-14(7-20-17-18-4-2-5-19-17)9-24-15(10-23)3-6-22-24;2*3-2(4,5)1(6)7/h2-6,12,14H,7-11H2,1H3,(H,18,19,20);2*(H,6,7)
• InChIKey: FTFLUUNPUDMACF-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 146.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.52
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[[5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155846991) is N-[[5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[[5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[[5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is Cc1ncsc1CN1Cc2ccnn2CC(CNc2ncccn2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FTFLUUNPUDMACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7S.2C2HF3O2/c1-13-16(25-12-21-13)11-23-8-14(7-20-17-18-4-2-5-19-17)9-24-15(10-23)3-6-22-24;2*3-2(4,5)1(6)7/h2-6,12,14H,7-11H2,1H3,(H,18,19,20);2*(H,6,7).

What are the key properties of N-[[5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?

N-[[5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 583.52 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155846991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).