2-[[[4-[[[(1S,2R)-2-(1H-imidazol-2-ylmethylamino)cyclohexyl]amino]methyl]phenyl]methylamino]methyl]pyridin-3-ol;hydrobromide

C24H33BrN6O — CID 69328462

IUPAC2-[[[4-[[[(1S,2R)-2-(1H-imidazol-2-ylmethylamino)cyclohexyl]amino]methyl]phenyl]methylamino]methyl]pyridin-3-ol;hydrobromide
SMILESBr.Oc1cccnc1CNCc1ccc(CN[C@H]2CCCC[C@H]2NCc2ncc[nH]2)cc1
InChIInChI=1S/C24H32N6O.BrH/c31-23-6-3-11-26-22(23)16-25-14-18-7-9-19(10-8-18)15-29-20-4-1-2-5-21(20)30-17-24-27-12-13-28-24;/h3,6-13,20-21,25,29-31H,1-2,4-5,14-17H2,(H,27,28);1H/t20-,21+;/m0./s1
InChIKeyYCMLPXQHKLYBKF-JUDYQFGCSA-N
MW501.47 g/mol
LogP3.57
Rot. Bonds10

About 2-[[[4-[[[(1S,2R)-2-(1H-imidazol-2-ylmethylamino)cyclohexyl]amino]methyl]phenyl]methylamino]methyl]pyridin-3-ol;hydrobromide

2-[[[4-[[[(1S,2R)-2-(1H-imidazol-2-ylmethylamino)cyclohexyl]amino]methyl]phenyl]methylamino]methyl]pyridin-3-ol;hydrobromide (PubChem CID 69328462) has the molecular formula C24H33BrN6O and a molecular weight of 501.47 g/mol. Its IUPAC name is 2-[[[4-[[[(1S,2R)-2-(1H-imidazol-2-ylmethylamino)cyclohexyl]amino]methyl]phenyl]methylamino]methyl]pyridin-3-ol;hydrobromide.

Molecular Properties

Compound Name2-[[[4-[[[(1S,2R)-2-(1H-imidazol-2-ylmethylamino)cyclohexyl]amino]methyl]phenyl]methylamino]methyl]pyridin-3-ol;hydrobromide
PubChem CID69328462
Molecular FormulaC24H33BrN6O
Molecular Weight501.47 g/mol
Exact Mass500.19
IUPAC Name2-[[[4-[[[(1S,2R)-2-(1H-imidazol-2-ylmethylamino)cyclohexyl]amino]methyl]phenyl]methylamino]methyl]pyridin-3-ol;hydrobromide
SMILESBr.Oc1cccnc1CNCc1ccc(CN[C@H]2CCCC[C@H]2NCc2ncc[nH]2)cc1
InChIInChI=1S/C24H32N6O.BrH/c31-23-6-3-11-26-22(23)16-25-14-18-7-9-19(10-8-18)15-29-20-4-1-2-5-21(20)30-17-24-27-12-13-28-24;/h3,6-13,20-21,25,29-31H,1-2,4-5,14-17H2,(H,27,28);1H/t20-,21+;/m0./s1
InChIKeyYCMLPXQHKLYBKF-JUDYQFGCSA-N
XLogP3.57
TPSA97.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 53.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[[[(1S,2R)-2-(1H-imidazol-2-ylmethylamino)cyclohexyl]amino]methyl]phenyl]methylamino]methyl]pyridin-3-ol;hydrobromide?
The IUPAC name of 2-[[[4-[[[(1S,2R)-2-(1H-imidazol-2-ylmethylamino)cyclohexyl]amino]methyl]phenyl]methylamino]methyl]pyridin-3-ol;hydrobromide (CID 69328462) is 2-[[[4-[[[(1S,2R)-2-(1H-imidazol-2-ylmethylamino)cyclohexyl]amino]methyl]phenyl]methylamino]methyl]pyridin-3-ol;hydrobromide.
What is the SMILES notation for 2-[[[4-[[[(1S,2R)-2-(1H-imidazol-2-ylmethylamino)cyclohexyl]amino]methyl]phenyl]methylamino]methyl]pyridin-3-ol;hydrobromide?
The canonical SMILES for 2-[[[4-[[[(1S,2R)-2-(1H-imidazol-2-ylmethylamino)cyclohexyl]amino]methyl]phenyl]methylamino]methyl]pyridin-3-ol;hydrobromide is Br.Oc1cccnc1CNCc1ccc(CN[C@H]2CCCC[C@H]2NCc2ncc[nH]2)cc1.
What is the InChIKey of 2-[[[4-[[[(1S,2R)-2-(1H-imidazol-2-ylmethylamino)cyclohexyl]amino]methyl]phenyl]methylamino]methyl]pyridin-3-ol;hydrobromide?
The InChIKey is YCMLPXQHKLYBKF-JUDYQFGCSA-N. The full InChI is InChI=1S/C24H32N6O.BrH/c31-23-6-3-11-26-22(23)16-25-14-18-7-9-19(10-8-18)15-29-20-4-1-2-5-21(20)30-17-24-27-12-13-28-24;/h3,6-13,20-21,25,29-31H,1-2,4-5,14-17H2,(H,27,28);1H/t20-,21+;/m0./s1.
What are the key properties of 2-[[[4-[[[(1S,2R)-2-(1H-imidazol-2-ylmethylamino)cyclohexyl]amino]methyl]phenyl]methylamino]methyl]pyridin-3-ol;hydrobromide?
2-[[[4-[[[(1S,2R)-2-(1H-imidazol-2-ylmethylamino)cyclohexyl]amino]methyl]phenyl]methylamino]methyl]pyridin-3-ol;hydrobromide has a molecular weight of 501.47 g/mol, XLogP of 3.57, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[[[(1S,2R)-2-(1H-imidazol-2-ylmethylamino)cyclohexyl]amino]methyl]phenyl]methylamino]methyl]pyridin-3-ol;hydrobromide is sourced from PubChem (CID 69328462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).