N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-amine

C25H27F3N8O — CID 118446768

About N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-amine

N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-amine (PubChem CID 118446768) has the molecular formula C25H27F3N8O and a molecular weight of 512.54 g/mol. Its IUPAC name is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-amine
• PubChem CID: 118446768
• Molecular Formula: C25H27F3N8O
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.23
• IUPAC Name: N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-amine
• SMILES: Cc1cc2c(F)c(Oc3nc(Nc4cc(C5CC5)[nH]n4)cc(N4CCN(CCF)CC4)n3)cc(F)c2[nH]1
• InChI: InChI=1S/C25H27F3N8O/c1-14-10-16-23(28)19(11-17(27)24(16)29-14)37-25-31-20(30-21-12-18(33-34-21)15-2-3-15)13-22(32-25)36-8-6-35(5-4-26)7-9-36/h10-13,15,29H,2-9H2,1H3,(H2,30,31,32,33,34)
• InChIKey: XGTYCOSURUXMTC-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 97.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-amine?

The IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-amine (CID 118446768) is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-amine.

What is the SMILES notation for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-amine?

The canonical SMILES for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-amine is Cc1cc2c(F)c(Oc3nc(Nc4cc(C5CC5)[nH]n4)cc(N4CCN(CCF)CC4)n3)cc(F)c2[nH]1.

What is the InChIKey of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-amine?

The InChIKey is XGTYCOSURUXMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N8O/c1-14-10-16-23(28)19(11-17(27)24(16)29-14)37-25-31-20(30-21-12-18(33-34-21)15-2-3-15)13-22(32-25)36-8-6-35(5-4-26)7-9-36/h10-13,15,29H,2-9H2,1H3,(H2,30,31,32,33,34).

What are the key properties of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-amine?

N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-amine has a molecular weight of 512.54 g/mol, XLogP of 4.77, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 118446768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).