(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

C25H30ClF3N6O3 — CID 118418024

IUPAC(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
SMILESO=C(O)C(F)(F)F.OC1(CN2CCNCC2)CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C23H29ClN6O.C2HF3O2/c24-19-14-27-22(29-21(19)18-13-26-20-6-2-1-5-17(18)20)28-16-4-3-7-23(31,12-16)15-30-10-8-25-9-11-30;3-2(4,5)1(6)7/h1-2,5-6,13-14,16,25-26,31H,3-4,7-12,15H2,(H,27,28,29);(H,6,7)/t16-,23?;/m1./s1
InChIKeyPULXVYVELPXURZ-IUCRNYMKSA-N
MW555.00 g/mol
LogP3.90
Rot. Bonds5

About (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

(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 (PubChem CID 118418024) has the molecular formula C25H30ClF3N6O3 and a molecular weight of 555.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118418024
Molecular FormulaC25H30ClF3N6O3
Molecular Weight555.00 g/mol
Exact Mass554.20
IUPAC Name(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
SMILESO=C(O)C(F)(F)F.OC1(CN2CCNCC2)CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C23H29ClN6O.C2HF3O2/c24-19-14-27-22(29-21(19)18-13-26-20-6-2-1-5-17(18)20)28-16-4-3-7-23(31,12-16)15-30-10-8-25-9-11-30;3-2(4,5)1(6)7/h1-2,5-6,13-14,16,25-26,31H,3-4,7-12,15H2,(H,27,28,29);(H,6,7)/t16-,23?;/m1./s1
InChIKeyPULXVYVELPXURZ-IUCRNYMKSA-N
XLogP3.90
TPSA126.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.00
LogP ≤ 53.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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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)cyclohexan-1-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)C(F)(F)F.OC1(CN2CCNCC2)CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.
What is the InChIKey of (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?
The InChIKey is PULXVYVELPXURZ-IUCRNYMKSA-N. The full InChI is InChI=1S/C23H29ClN6O.C2HF3O2/c24-19-14-27-22(29-21(19)18-13-26-20-6-2-1-5-17(18)20)28-16-4-3-7-23(31,12-16)15-30-10-8-25-9-11-30;3-2(4,5)1(6)7/h1-2,5-6,13-14,16,25-26,31H,3-4,7-12,15H2,(H,27,28,29);(H,6,7)/t16-,23?;/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)cyclohexan-1-ol;2,2,2-trifluoroacetic acid?
(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 has a molecular weight of 555.00 g/mol, XLogP of 3.90, 5 rotatable bonds, 5 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)cyclohexan-1-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118418024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).