1-[3-[1-methyl-4-(pyridin-4-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea

C26H21F3N8S — CID 146621396

About 1-[3-[1-methyl-4-(pyridin-4-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[3-[1-methyl-4-(pyridin-4-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 146621396) has the molecular formula C26H21F3N8S and a molecular weight of 534.57 g/mol. Its IUPAC name is 1-[3-[1-methyl-4-(pyridin-4-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

• Compound Name: 1-[3-[1-methyl-4-(pyridin-4-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea
• PubChem CID: 146621396
• Molecular Formula: C26H21F3N8S
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.16
• IUPAC Name: 1-[3-[1-methyl-4-(pyridin-4-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea
• SMILES: Cn1ncc2c(NCc3ccncc3)nc(-c3cccc(NC(=S)Nc4cccc(C(F)(F)F)c4)c3)nc21
• InChI: InChI=1S/C26H21F3N8S/c1-37-24-21(15-32-37)23(31-14-16-8-10-30-11-9-16)35-22(36-24)17-4-2-6-19(12-17)33-25(38)34-20-7-3-5-18(13-20)26(27,28)29/h2-13,15H,14H2,1H3,(H,31,35,36)(H2,33,34,38)
• InChIKey: BMTHHEJKXIXLJS-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 92.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-methyl-4-(pyridin-4-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea?

The IUPAC name of 1-[3-[1-methyl-4-(pyridin-4-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 146621396) is 1-[3-[1-methyl-4-(pyridin-4-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

What is the SMILES notation for 1-[3-[1-methyl-4-(pyridin-4-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea?

The canonical SMILES for 1-[3-[1-methyl-4-(pyridin-4-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea is Cn1ncc2c(NCc3ccncc3)nc(-c3cccc(NC(=S)Nc4cccc(C(F)(F)F)c4)c3)nc21.

What is the InChIKey of 1-[3-[1-methyl-4-(pyridin-4-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea?

The InChIKey is BMTHHEJKXIXLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N8S/c1-37-24-21(15-32-37)23(31-14-16-8-10-30-11-9-16)35-22(36-24)17-4-2-6-19(12-17)33-25(38)34-20-7-3-5-18(13-20)26(27,28)29/h2-13,15H,14H2,1H3,(H,31,35,36)(H2,33,34,38).

What are the key properties of 1-[3-[1-methyl-4-(pyridin-4-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea?

1-[3-[1-methyl-4-(pyridin-4-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 534.57 g/mol, XLogP of 5.87, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1-methyl-4-(pyridin-4-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 146621396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).