(2S)-2-amino-2-[3-(benzylamino)-6-[(2-methyl-3-phenylphenyl)methoxy]imidazo[1,2-a]pyridin-2-yl]ethanol;hydrochloride

C30H31ClN4O2 — CID 162642877

IUPAC(2S)-2-amino-2-[3-(benzylamino)-6-[(2-methyl-3-phenylphenyl)methoxy]imidazo[1,2-a]pyridin-2-yl]ethanol;hydrochloride
SMILESCc1c(COc2ccc3nc([C@H](N)CO)c(NCc4ccccc4)n3c2)cccc1-c1ccccc1.Cl
InChIInChI=1S/C30H30N4O2.ClH/c1-21-24(13-8-14-26(21)23-11-6-3-7-12-23)20-36-25-15-16-28-33-29(27(31)19-35)30(34(28)18-25)32-17-22-9-4-2-5-10-22;/h2-16,18,27,32,35H,17,19-20,31H2,1H3;1H/t27-;/m1./s1
InChIKeyYBYRUZAABXAIHQ-HZPIKELBSA-N
MW515.06 g/mol
LogP5.91
Rot. Bonds9

About (2S)-2-amino-2-[3-(benzylamino)-6-[(2-methyl-3-phenylphenyl)methoxy]imidazo[1,2-a]pyridin-2-yl]ethanol;hydrochloride

(2S)-2-amino-2-[3-(benzylamino)-6-[(2-methyl-3-phenylphenyl)methoxy]imidazo[1,2-a]pyridin-2-yl]ethanol;hydrochloride (PubChem CID 162642877) has the molecular formula C30H31ClN4O2 and a molecular weight of 515.06 g/mol. Its IUPAC name is (2S)-2-amino-2-[3-(benzylamino)-6-[(2-methyl-3-phenylphenyl)methoxy]imidazo[1,2-a]pyridin-2-yl]ethanol;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-2-[3-(benzylamino)-6-[(2-methyl-3-phenylphenyl)methoxy]imidazo[1,2-a]pyridin-2-yl]ethanol;hydrochloride
PubChem CID162642877
Molecular FormulaC30H31ClN4O2
Molecular Weight515.06 g/mol
Exact Mass514.21
IUPAC Name(2S)-2-amino-2-[3-(benzylamino)-6-[(2-methyl-3-phenylphenyl)methoxy]imidazo[1,2-a]pyridin-2-yl]ethanol;hydrochloride
SMILESCc1c(COc2ccc3nc([C@H](N)CO)c(NCc4ccccc4)n3c2)cccc1-c1ccccc1.Cl
InChIInChI=1S/C30H30N4O2.ClH/c1-21-24(13-8-14-26(21)23-11-6-3-7-12-23)20-36-25-15-16-28-33-29(27(31)19-35)30(34(28)18-25)32-17-22-9-4-2-5-10-22;/h2-16,18,27,32,35H,17,19-20,31H2,1H3;1H/t27-;/m1./s1
InChIKeyYBYRUZAABXAIHQ-HZPIKELBSA-N
XLogP5.91
TPSA84.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.06
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[3-(benzylamino)-6-[(2-methyl-3-phenylphenyl)methoxy]imidazo[1,2-a]pyridin-2-yl]ethanol;hydrochloride?
The IUPAC name of (2S)-2-amino-2-[3-(benzylamino)-6-[(2-methyl-3-phenylphenyl)methoxy]imidazo[1,2-a]pyridin-2-yl]ethanol;hydrochloride (CID 162642877) is (2S)-2-amino-2-[3-(benzylamino)-6-[(2-methyl-3-phenylphenyl)methoxy]imidazo[1,2-a]pyridin-2-yl]ethanol;hydrochloride.
What is the SMILES notation for (2S)-2-amino-2-[3-(benzylamino)-6-[(2-methyl-3-phenylphenyl)methoxy]imidazo[1,2-a]pyridin-2-yl]ethanol;hydrochloride?
The canonical SMILES for (2S)-2-amino-2-[3-(benzylamino)-6-[(2-methyl-3-phenylphenyl)methoxy]imidazo[1,2-a]pyridin-2-yl]ethanol;hydrochloride is Cc1c(COc2ccc3nc([C@H](N)CO)c(NCc4ccccc4)n3c2)cccc1-c1ccccc1.Cl.
What is the InChIKey of (2S)-2-amino-2-[3-(benzylamino)-6-[(2-methyl-3-phenylphenyl)methoxy]imidazo[1,2-a]pyridin-2-yl]ethanol;hydrochloride?
The InChIKey is YBYRUZAABXAIHQ-HZPIKELBSA-N. The full InChI is InChI=1S/C30H30N4O2.ClH/c1-21-24(13-8-14-26(21)23-11-6-3-7-12-23)20-36-25-15-16-28-33-29(27(31)19-35)30(34(28)18-25)32-17-22-9-4-2-5-10-22;/h2-16,18,27,32,35H,17,19-20,31H2,1H3;1H/t27-;/m1./s1.
What are the key properties of (2S)-2-amino-2-[3-(benzylamino)-6-[(2-methyl-3-phenylphenyl)methoxy]imidazo[1,2-a]pyridin-2-yl]ethanol;hydrochloride?
(2S)-2-amino-2-[3-(benzylamino)-6-[(2-methyl-3-phenylphenyl)methoxy]imidazo[1,2-a]pyridin-2-yl]ethanol;hydrochloride has a molecular weight of 515.06 g/mol, XLogP of 5.91, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[3-(benzylamino)-6-[(2-methyl-3-phenylphenyl)methoxy]imidazo[1,2-a]pyridin-2-yl]ethanol;hydrochloride is sourced from PubChem (CID 162642877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).