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

C23H24ClF3N8O — CID 90147481

IUPAC2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine
SMILESCc1cc(Nc2cc(N3CCN(CC(F)(F)F)CC3)nc(Oc3ccc4[nH]c(C)cc4c3Cl)n2)n[nH]1
InChIInChI=1S/C23H24ClF3N8O/c1-13-9-15-16(28-13)3-4-17(21(15)24)36-22-30-18(29-19-10-14(2)32-33-19)11-20(31-22)35-7-5-34(6-8-35)12-23(25,26)27/h3-4,9-11,28H,5-8,12H2,1-2H3,(H2,29,30,31,32,33)
InChIKeyWGDYCQYIYUHCMS-UHFFFAOYSA-N
MW520.95 g/mol
LogP5.17
Rot. Bonds6

About 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine (PubChem CID 90147481) has the molecular formula C23H24ClF3N8O and a molecular weight of 520.95 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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine
PubChem CID90147481
Molecular FormulaC23H24ClF3N8O
Molecular Weight520.95 g/mol
Exact Mass520.17
IUPAC Name2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine
SMILESCc1cc(Nc2cc(N3CCN(CC(F)(F)F)CC3)nc(Oc3ccc4[nH]c(C)cc4c3Cl)n2)n[nH]1
InChIInChI=1S/C23H24ClF3N8O/c1-13-9-15-16(28-13)3-4-17(21(15)24)36-22-30-18(29-19-10-14(2)32-33-19)11-20(31-22)35-7-5-34(6-8-35)12-23(25,26)27/h3-4,9-11,28H,5-8,12H2,1-2H3,(H2,29,30,31,32,33)
InChIKeyWGDYCQYIYUHCMS-UHFFFAOYSA-N
XLogP5.17
TPSA97.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.95
LogP ≤ 55.17
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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine (CID 90147481) is 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine is Cc1cc(Nc2cc(N3CCN(CC(F)(F)F)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-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine?
The InChIKey is WGDYCQYIYUHCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N8O/c1-13-9-15-16(28-13)3-4-17(21(15)24)36-22-30-18(29-19-10-14(2)32-33-19)11-20(31-22)35-7-5-34(6-8-35)12-23(25,26)27/h3-4,9-11,28H,5-8,12H2,1-2H3,(H2,29,30,31,32,33).
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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine has a molecular weight of 520.95 g/mol, XLogP of 5.17, 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-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 90147481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).