[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexyl] 2,2,2-trifluoroacetate

C25H28ClF3N6O2 — CID 118418028

IUPAC[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexyl] 2,2,2-trifluoroacetate
SMILESO=C(OC1(CN2CCNCC2)CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)C(F)(F)F
InChIInChI=1S/C25H28ClF3N6O2/c26-19-14-32-23(34-21(19)18-13-31-20-6-2-1-5-17(18)20)33-16-4-3-7-24(12-16,37-22(36)25(27,28)29)15-35-10-8-30-9-11-35/h1-2,5-6,13-14,16,30-31H,3-4,7-12,15H2,(H,32,33,34)/t16-,24?/m1/s1
InChIKeySGJDETMNZMSPTE-YAOANENCSA-N
MW536.99 g/mol
LogP4.38
Rot. Bonds6

About [(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexyl] 2,2,2-trifluoroacetate

[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexyl] 2,2,2-trifluoroacetate (PubChem CID 118418028) has the molecular formula C25H28ClF3N6O2 and a molecular weight of 536.99 g/mol. Its IUPAC name is [(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexyl] 2,2,2-trifluoroacetate
PubChem CID118418028
Molecular FormulaC25H28ClF3N6O2
Molecular Weight536.99 g/mol
Exact Mass536.19
IUPAC Name[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexyl] 2,2,2-trifluoroacetate
SMILESO=C(OC1(CN2CCNCC2)CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)C(F)(F)F
InChIInChI=1S/C25H28ClF3N6O2/c26-19-14-32-23(34-21(19)18-13-31-20-6-2-1-5-17(18)20)33-16-4-3-7-24(12-16,37-22(36)25(27,28)29)15-35-10-8-30-9-11-35/h1-2,5-6,13-14,16,30-31H,3-4,7-12,15H2,(H,32,33,34)/t16-,24?/m1/s1
InChIKeySGJDETMNZMSPTE-YAOANENCSA-N
XLogP4.38
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.99
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexyl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexyl] 2,2,2-trifluoroacetate (CID 118418028) is [(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexyl] 2,2,2-trifluoroacetate is O=C(OC1(CN2CCNCC2)CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)C(F)(F)F.
What is the InChIKey of [(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexyl] 2,2,2-trifluoroacetate?
The InChIKey is SGJDETMNZMSPTE-YAOANENCSA-N. The full InChI is InChI=1S/C25H28ClF3N6O2/c26-19-14-32-23(34-21(19)18-13-31-20-6-2-1-5-17(18)20)33-16-4-3-7-24(12-16,37-22(36)25(27,28)29)15-35-10-8-30-9-11-35/h1-2,5-6,13-14,16,30-31H,3-4,7-12,15H2,(H,32,33,34)/t16-,24?/m1/s1.
What are the key properties of [(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexyl] 2,2,2-trifluoroacetate?
[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexyl] 2,2,2-trifluoroacetate has a molecular weight of 536.99 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 118418028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).