5-tert-butyl-N-[2-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine

C25H29F2N7OS — CID 118446731

About 5-tert-butyl-N-[2-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine

5-tert-butyl-N-[2-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine (PubChem CID 118446731) has the molecular formula C25H29F2N7OS and a molecular weight of 513.62 g/mol. Its IUPAC name is 5-tert-butyl-N-[2-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[2-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine
• PubChem CID: 118446731
• Molecular Formula: C25H29F2N7OS
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.21
• IUPAC Name: 5-tert-butyl-N-[2-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine
• SMILES: Cc1cc2c(F)c(Oc3nc(Nc4ncc(C(C)(C)C)s4)cc(N4CCN(C)CC4)n3)c(F)cc2[nH]1
• InChI: InChI=1S/C25H29F2N7OS/c1-14-10-15-17(29-14)11-16(26)22(21(15)27)35-23-30-19(31-24-28-13-18(36-24)25(2,3)4)12-20(32-23)34-8-6-33(5)7-9-34/h10-13,29H,6-9H2,1-5H3,(H,28,30,31,32)
• InChIKey: SFLYTULDMZCDKZ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 82.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[2-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine?

The IUPAC name of 5-tert-butyl-N-[2-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine (CID 118446731) is 5-tert-butyl-N-[2-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine.

What is the SMILES notation for 5-tert-butyl-N-[2-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine?

The canonical SMILES for 5-tert-butyl-N-[2-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine is Cc1cc2c(F)c(Oc3nc(Nc4ncc(C(C)(C)C)s4)cc(N4CCN(C)CC4)n3)c(F)cc2[nH]1.

What is the InChIKey of 5-tert-butyl-N-[2-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine?

The InChIKey is SFLYTULDMZCDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N7OS/c1-14-10-15-17(29-14)11-16(26)22(21(15)27)35-23-30-19(31-24-28-13-18(36-24)25(2,3)4)12-20(32-23)34-8-6-33(5)7-9-34/h10-13,29H,6-9H2,1-5H3,(H,28,30,31,32).

What are the key properties of 5-tert-butyl-N-[2-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine?

5-tert-butyl-N-[2-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine has a molecular weight of 513.62 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[2-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 118446731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).