4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine

C22H29BrClN5O — CID 50906176

IUPAC4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2cc(-c3nc(NCC4CCOCC4)ccc3Br)c(Cl)cn2)CC1
InChIInChI=1S/C22H29BrClN5O/c23-18-5-6-20(26-12-14-7-9-30-10-8-14)29-22(18)17-11-21(27-13-19(17)24)28-16-3-1-15(25)2-4-16/h5-6,11,13-16H,1-4,7-10,12,25H2,(H,26,29)(H,27,28)
InChIKeyHOXLIBDYTOKHAY-UHFFFAOYSA-N
MW494.87 g/mol
LogP5.08
Rot. Bonds6

About 4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine

4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine (PubChem CID 50906176) has the molecular formula C22H29BrClN5O and a molecular weight of 494.87 g/mol. Its IUPAC name is 4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine
PubChem CID50906176
Molecular FormulaC22H29BrClN5O
Molecular Weight494.87 g/mol
Exact Mass493.12
IUPAC Name4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2cc(-c3nc(NCC4CCOCC4)ccc3Br)c(Cl)cn2)CC1
InChIInChI=1S/C22H29BrClN5O/c23-18-5-6-20(26-12-14-7-9-30-10-8-14)29-22(18)17-11-21(27-13-19(17)24)28-16-3-1-15(25)2-4-16/h5-6,11,13-16H,1-4,7-10,12,25H2,(H,26,29)(H,27,28)
InChIKeyHOXLIBDYTOKHAY-UHFFFAOYSA-N
XLogP5.08
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.87
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine 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
Pyrazine-Pyridine Biheteroaryl 54
CID 5330382
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
3-bromo-5'-chloro-N2'-(trans-4-(2-methoxyethylamino)cyclohexyl)-N6-((tetrahydro-2H-pyran-4-yl)methyl)-2,4'-bipyridine-2',6-diamine
CID 50906177

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine (CID 50906176) is 4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine is NC1CCC(Nc2cc(-c3nc(NCC4CCOCC4)ccc3Br)c(Cl)cn2)CC1.
What is the InChIKey of 4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine?
The InChIKey is HOXLIBDYTOKHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrClN5O/c23-18-5-6-20(26-12-14-7-9-30-10-8-14)29-22(18)17-11-21(27-13-19(17)24)28-16-3-1-15(25)2-4-16/h5-6,11,13-16H,1-4,7-10,12,25H2,(H,26,29)(H,27,28).
What are the key properties of 4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine?
4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine has a molecular weight of 494.87 g/mol, XLogP of 5.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[3-bromo-6-(oxan-4-ylmethylamino)-2-pyridinyl]-5-chloro-2-pyridinyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 50906176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).