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

C30H28ClF3N8O — CID 90147458

IUPAC2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-amine
SMILESCc1cc2c(Cl)c(Oc3nc(Nc4cc(C5CC5)[nH]n4)cc(N4CCN(c5cccc(C(F)(F)F)c5)CC4)n3)ccc2[nH]1
InChIInChI=1S/C30H28ClF3N8O/c1-17-13-21-22(35-17)7-8-24(28(21)31)43-29-37-25(36-26-15-23(39-40-26)18-5-6-18)16-27(38-29)42-11-9-41(10-12-42)20-4-2-3-19(14-20)30(32,33)34/h2-4,7-8,13-16,18,35H,5-6,9-12H2,1H3,(H2,36,37,38,39,40)
InChIKeyAWUSNARRFUUOIZ-UHFFFAOYSA-N
MW609.06 g/mol
LogP7.40
Rot. Bonds7

About 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-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-cyclopropyl-1H-pyrazol-3-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-amine (PubChem CID 90147458) has the molecular formula C30H28ClF3N8O and a molecular weight of 609.06 g/mol. Its IUPAC name is 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-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-cyclopropyl-1H-pyrazol-3-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-amine
PubChem CID90147458
Molecular FormulaC30H28ClF3N8O
Molecular Weight609.06 g/mol
Exact Mass608.20
IUPAC Name2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-amine
SMILESCc1cc2c(Cl)c(Oc3nc(Nc4cc(C5CC5)[nH]n4)cc(N4CCN(c5cccc(C(F)(F)F)c5)CC4)n3)ccc2[nH]1
InChIInChI=1S/C30H28ClF3N8O/c1-17-13-21-22(35-17)7-8-24(28(21)31)43-29-37-25(36-26-15-23(39-40-26)18-5-6-18)16-27(38-29)42-11-9-41(10-12-42)20-4-2-3-19(14-20)30(32,33)34/h2-4,7-8,13-16,18,35H,5-6,9-12H2,1H3,(H2,36,37,38,39,40)
InChIKeyAWUSNARRFUUOIZ-UHFFFAOYSA-N
XLogP7.40
TPSA97.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.06
LogP ≤ 57.40
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-cyclopropyl-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-cyclopropyl-1H-pyrazol-3-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-amine (CID 90147458) is 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-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-cyclopropyl-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-cyclopropyl-1H-pyrazol-3-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-amine is Cc1cc2c(Cl)c(Oc3nc(Nc4cc(C5CC5)[nH]n4)cc(N4CCN(c5cccc(C(F)(F)F)c5)CC4)n3)ccc2[nH]1.
What is the InChIKey of 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-amine?
The InChIKey is AWUSNARRFUUOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF3N8O/c1-17-13-21-22(35-17)7-8-24(28(21)31)43-29-37-25(36-26-15-23(39-40-26)18-5-6-18)16-27(38-29)42-11-9-41(10-12-42)20-4-2-3-19(14-20)30(32,33)34/h2-4,7-8,13-16,18,35H,5-6,9-12H2,1H3,(H2,36,37,38,39,40).
What are the key properties of 2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-(5-cyclopropyl-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-cyclopropyl-1H-pyrazol-3-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-amine has a molecular weight of 609.06 g/mol, XLogP of 7.40, 7 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-cyclopropyl-1H-pyrazol-3-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 90147458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).