2,4-dichloro-6-[[[(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)piperidin-3-yl]amino]methyl]phenol

C18H18Cl3N5O — CID 118896200

IUPAC2,4-dichloro-6-[[[(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)piperidin-3-yl]amino]methyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1CN[C@H]1CCCN(c2nc3nc(Cl)ccc3[nH]2)C1
InChIInChI=1S/C18H18Cl3N5O/c19-11-6-10(16(27)13(20)7-11)8-22-12-2-1-5-26(9-12)18-23-14-3-4-15(21)24-17(14)25-18/h3-4,6-7,12,22,27H,1-2,5,8-9H2,(H,23,24,25)/t12-/m0/s1
InChIKeyDOKJPQJKUREKQO-LBPRGKRZSA-N
MW426.74 g/mol
LogP4.38
Rot. Bonds4

About 2,4-dichloro-6-[[[(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)piperidin-3-yl]amino]methyl]phenol

2,4-dichloro-6-[[[(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)piperidin-3-yl]amino]methyl]phenol (PubChem CID 118896200) has the molecular formula C18H18Cl3N5O and a molecular weight of 426.74 g/mol. Its IUPAC name is 2,4-dichloro-6-[[[(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)piperidin-3-yl]amino]methyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[[[(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)piperidin-3-yl]amino]methyl]phenol
PubChem CID118896200
Molecular FormulaC18H18Cl3N5O
Molecular Weight426.74 g/mol
Exact Mass425.06
IUPAC Name2,4-dichloro-6-[[[(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)piperidin-3-yl]amino]methyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1CN[C@H]1CCCN(c2nc3nc(Cl)ccc3[nH]2)C1
InChIInChI=1S/C18H18Cl3N5O/c19-11-6-10(16(27)13(20)7-11)8-22-12-2-1-5-26(9-12)18-23-14-3-4-15(21)24-17(14)25-18/h3-4,6-7,12,22,27H,1-2,5,8-9H2,(H,23,24,25)/t12-/m0/s1
InChIKeyDOKJPQJKUREKQO-LBPRGKRZSA-N
XLogP4.38
TPSA77.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.74
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[(1H-benzimidazol-2-ylamino)methyl]-4,6-dichlorophenol
CID 948072
2-[(1H-benzimidazol-2-ylamino)methyl]-4-chlorophenol
CID 787413
4-chloro-2-(1-{[1-(prop-2-en-1-yl)-1H-benzimidazol-2-yl]amino}ethyl)phenol
CID 2947885
2-[[[2-[(4-Aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-4-chlorophenol
CID 49838820
(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[[3,5-dichloro-2-(cyclopropylmethoxy)phenyl]methyl]piperidin-3-amine
CID 118878856
(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichloro-2-propoxyphenyl)methyl]piperidin-3-amine
CID 118879018
(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichloro-2-cyclopropyloxyphenyl)methyl]piperidin-3-amine
CID 118879026
(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidin-3-amine
CID 118896191
(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]piperidin-3-amine
CID 118896203
(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichloro-2-methoxyphenyl)methyl]piperidin-3-amine
CID 118896204
(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichloro-2-propan-2-yloxyphenyl)methyl]piperidin-3-amine
CID 118896328
N'-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 130447892

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[[[(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)piperidin-3-yl]amino]methyl]phenol?
The IUPAC name of 2,4-dichloro-6-[[[(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)piperidin-3-yl]amino]methyl]phenol (CID 118896200) is 2,4-dichloro-6-[[[(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)piperidin-3-yl]amino]methyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[[[(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)piperidin-3-yl]amino]methyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[[[(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)piperidin-3-yl]amino]methyl]phenol is Oc1c(Cl)cc(Cl)cc1CN[C@H]1CCCN(c2nc3nc(Cl)ccc3[nH]2)C1.
What is the InChIKey of 2,4-dichloro-6-[[[(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)piperidin-3-yl]amino]methyl]phenol?
The InChIKey is DOKJPQJKUREKQO-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18Cl3N5O/c19-11-6-10(16(27)13(20)7-11)8-22-12-2-1-5-26(9-12)18-23-14-3-4-15(21)24-17(14)25-18/h3-4,6-7,12,22,27H,1-2,5,8-9H2,(H,23,24,25)/t12-/m0/s1.
What are the key properties of 2,4-dichloro-6-[[[(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)piperidin-3-yl]amino]methyl]phenol?
2,4-dichloro-6-[[[(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)piperidin-3-yl]amino]methyl]phenol has a molecular weight of 426.74 g/mol, XLogP of 4.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[[[(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)piperidin-3-yl]amino]methyl]phenol is sourced from PubChem (CID 118896200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).