2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-amine

C28H26ClF3N8O — CID 90431559

IUPAC2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-amine
SMILESCc1cc(Nc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nc(Oc3ccc4[nH]c(C)cc4c3Cl)n2)n[nH]1
InChIInChI=1S/C28H26ClF3N8O/c1-16-12-20-21(33-16)6-7-22(26(20)29)41-27-35-23(34-24-13-17(2)37-38-24)15-25(36-27)40-10-8-39(9-11-40)19-5-3-4-18(14-19)28(30,31)32/h3-7,12-15,33H,8-11H2,1-2H3,(H2,34,35,36,37,38)
InChIKeySZTITEDHKMCWEE-UHFFFAOYSA-N
MW583.02 g/mol
LogP6.83
Rot. Bonds6

About 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-amine

2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-amine (PubChem CID 90431559) has the molecular formula C28H26ClF3N8O and a molecular weight of 583.02 g/mol. Its IUPAC name is 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-amine
PubChem CID90431559
Molecular FormulaC28H26ClF3N8O
Molecular Weight583.02 g/mol
Exact Mass582.19
IUPAC Name2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-amine
SMILESCc1cc(Nc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nc(Oc3ccc4[nH]c(C)cc4c3Cl)n2)n[nH]1
InChIInChI=1S/C28H26ClF3N8O/c1-16-12-20-21(33-16)6-7-22(26(20)29)41-27-35-23(34-24-13-17(2)37-38-24)15-25(36-27)40-10-8-39(9-11-40)19-5-3-4-18(14-19)28(30,31)32/h3-7,12-15,33H,8-11H2,1-2H3,(H2,34,35,36,37,38)
InChIKeySZTITEDHKMCWEE-UHFFFAOYSA-N
XLogP6.83
TPSA97.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.02
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-amine?
The IUPAC name of 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-amine (CID 90431559) is 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-amine is Cc1cc(Nc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nc(Oc3ccc4[nH]c(C)cc4c3Cl)n2)n[nH]1.
What is the InChIKey of 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-amine?
The InChIKey is SZTITEDHKMCWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N8O/c1-16-12-20-21(33-16)6-7-22(26(20)29)41-27-35-23(34-24-13-17(2)37-38-24)15-25(36-27)40-10-8-39(9-11-40)19-5-3-4-18(14-19)28(30,31)32/h3-7,12-15,33H,8-11H2,1-2H3,(H2,34,35,36,37,38).
What are the key properties of 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-amine?
2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-amine has a molecular weight of 583.02 g/mol, XLogP of 6.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 90431559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).