[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazin-2-yl] 2,2,2-trifluoroacetate

C25H28ClF3N6O3 — CID 123929226

IUPAC[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazin-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC1CN(CC2(O)CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CCN1)C(F)(F)F
InChIInChI=1S/C25H28ClF3N6O3/c26-18-12-32-23(34-21(18)17-11-31-19-6-2-1-5-16(17)19)33-15-4-3-7-24(37,10-15)14-35-9-8-30-20(13-35)38-22(36)25(27,28)29/h1-2,5-6,11-12,15,20,30-31,37H,3-4,7-10,13-14H2,(H,32,33,34)
InChIKeyPSZLGUSPGPXRSW-UHFFFAOYSA-N
MW552.99 g/mol
LogP3.70
Rot. Bonds6

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

[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 123929226) has the molecular formula C25H28ClF3N6O3 and a molecular weight of 552.99 g/mol. Its IUPAC name is [4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazin-2-yl] 2,2,2-trifluoroacetate
PubChem CID123929226
Molecular FormulaC25H28ClF3N6O3
Molecular Weight552.99 g/mol
Exact Mass552.19
IUPAC Name[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazin-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC1CN(CC2(O)CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CCN1)C(F)(F)F
InChIInChI=1S/C25H28ClF3N6O3/c26-18-12-32-23(34-21(18)17-11-31-19-6-2-1-5-16(17)19)33-15-4-3-7-24(37,10-15)14-35-9-8-30-20(13-35)38-22(36)25(27,28)29/h1-2,5-6,11-12,15,20,30-31,37H,3-4,7-10,13-14H2,(H,32,33,34)
InChIKeyPSZLGUSPGPXRSW-UHFFFAOYSA-N
XLogP3.70
TPSA115.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.99
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

(3R,4R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-4-ol
CID 162644101
5-chloro-4-(1H-indol-3-yl)-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]pyrimidin-2-amine
CID 162663767
5-chloro-4-(5-morpholin-4-yl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 162673472
(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexan-1-ol;2,2,2-trifluoroacetic acid
CID 118418024
[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexyl] 2,2,2-trifluoroacetate
CID 118418028
[4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazin-2-yl] 2,2,2-trifluoroacetate
CID 129306121
2-[4-[3-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]piperazin-1-yl]ethanol
CID 135280706
2-[4-[3-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol
CID 137442433
2-[4-[[3-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]ethanol
CID 137442442
2-[4-[3-[2-[[5-chloro-4-(6-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]cyclopropyl]phenyl]piperazin-1-yl]ethanol
CID 138591306
tert-butyl (3S)-3-[[5-chloro-4-(5,6-difluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444360
1-[4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazin-1-yl]prop-2-en-1-one;(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-(piperazin-1-ylmethyl)cyclohexan-1-ol;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid
CID 159285748

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazin-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazin-2-yl] 2,2,2-trifluoroacetate (CID 123929226) is [4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazin-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazin-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazin-2-yl] 2,2,2-trifluoroacetate is O=C(OC1CN(CC2(O)CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CCN1)C(F)(F)F.
What is the InChIKey of [4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazin-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is PSZLGUSPGPXRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF3N6O3/c26-18-12-32-23(34-21(18)17-11-31-19-6-2-1-5-16(17)19)33-15-4-3-7-24(37,10-15)14-35-9-8-30-20(13-35)38-22(36)25(27,28)29/h1-2,5-6,11-12,15,20,30-31,37H,3-4,7-10,13-14H2,(H,32,33,34).
What are the key properties of [4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazin-2-yl] 2,2,2-trifluoroacetate?
[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 552.99 g/mol, XLogP of 3.70, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-hydroxycyclohexyl]methyl]piperazin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 123929226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).