3-[[4-[[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol

C25H33ClF3N5O2 — CID 77201423

IUPAC3-[[4-[[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol
SMILESOC(CNC1CCC(Nc2cc(-c3cccc(NCC4CCOCC4)n3)c(Cl)cn2)CC1)C(F)(F)F
InChIInChI=1S/C25H33ClF3N5O2/c26-20-14-32-24(33-18-6-4-17(5-7-18)30-15-22(35)25(27,28)29)12-19(20)21-2-1-3-23(34-21)31-13-16-8-10-36-11-9-16/h1-3,12,14,16-18,22,30,35H,4-11,13,15H2,(H,31,34)(H,32,33)
InChIKeyZKOMTUWFQKNBEF-UHFFFAOYSA-N
MW528.02 g/mol
LogP4.87
Rot. Bonds9

About 3-[[4-[[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol

3-[[4-[[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 77201423) has the molecular formula C25H33ClF3N5O2 and a molecular weight of 528.02 g/mol. Its IUPAC name is 3-[[4-[[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[[4-[[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol
PubChem CID77201423
Molecular FormulaC25H33ClF3N5O2
Molecular Weight528.02 g/mol
Exact Mass527.23
IUPAC Name3-[[4-[[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol
SMILESOC(CNC1CCC(Nc2cc(-c3cccc(NCC4CCOCC4)n3)c(Cl)cn2)CC1)C(F)(F)F
InChIInChI=1S/C25H33ClF3N5O2/c26-20-14-32-24(33-18-6-4-17(5-7-18)30-15-22(35)25(27,28)29)12-19(20)21-2-1-3-23(34-21)31-13-16-8-10-36-11-9-16/h1-3,12,14,16-18,22,30,35H,4-11,13,15H2,(H,31,34)(H,32,33)
InChIKeyZKOMTUWFQKNBEF-UHFFFAOYSA-N
XLogP4.87
TPSA91.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.02
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

4-(((5'-chloro-2'-(((1R,4r)-4-(((R)-1-methoxypropan-2-yl)amino)cyclohexyl)amino)-[2,4'-bipyridin]-6-yl)amino)methyl)tetrahydro-2H-pyran-4-carbonitrile
CID 66937006
Cdk9-IN-2
CID 49855228
Cdk9-IN-6
CID 68276369
4-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 50905090
4-N-[5-chloro-4-[6-[[(3R)-oxan-3-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 50905091
4-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[[(2S)-oxolan-2-yl]methyl]cyclohexane-1,4-diamine
CID 50905093
1-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine
CID 50905094
4-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[[(2R)-oxolan-2-yl]methyl]cyclohexane-1,4-diamine
CID 50905321
4-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[[(2S)-oxolan-2-yl]methyl]cyclohexane-1,4-diamine
CID 50906173
4-N-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 50906174
5'-chloro-3-fluoro-N2'-(trans-4-(2-methoxyethylamino)cyclohexyl)-N6-((tetrahydro-2H-pyran-4-yl)methyl)-2,4'-bipyridine-2',6-diamine
CID 50906175
N2'-(trans-4-aminocyclohexyl)-3-bromo-5'-chloro-N6-((tetrahydro-2H-pyran-4-yl)methyl)-2,4'-bipyridine-2',6-diamine
CID 50906176

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[[4-[[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol (CID 77201423) is 3-[[4-[[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[[4-[[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[[4-[[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol is OC(CNC1CCC(Nc2cc(-c3cccc(NCC4CCOCC4)n3)c(Cl)cn2)CC1)C(F)(F)F.
What is the InChIKey of 3-[[4-[[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is ZKOMTUWFQKNBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClF3N5O2/c26-20-14-32-24(33-18-6-4-17(5-7-18)30-15-22(35)25(27,28)29)12-19(20)21-2-1-3-23(34-21)31-13-16-8-10-36-11-9-16/h1-3,12,14,16-18,22,30,35H,4-11,13,15H2,(H,31,34)(H,32,33).
What are the key properties of 3-[[4-[[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol?
3-[[4-[[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 528.02 g/mol, XLogP of 4.87, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 77201423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).