(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethanamine;hydrochloride

C24H22ClN5O — CID 164915652

IUPAC(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethanamine;hydrochloride
SMILESCl.Cn1cc(-c2cccc(C[C@H](N)c3ccccc3-c3noc4ccccc34)n2)cn1
InChIInChI=1S/C24H21N5O.ClH/c1-29-15-16(14-26-29)22-11-6-7-17(27-22)13-21(25)18-8-2-3-9-19(18)24-20-10-4-5-12-23(20)30-28-24;/h2-12,14-15,21H,13,25H2,1H3;1H/t21-;/m0./s1
InChIKeyDYIRIUJRWZHIOW-BOXHHOBZSA-N
MW431.93 g/mol
LogP4.95
Rot. Bonds5

About (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethanamine;hydrochloride

(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethanamine;hydrochloride (PubChem CID 164915652) has the molecular formula C24H22ClN5O and a molecular weight of 431.93 g/mol. Its IUPAC name is (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethanamine;hydrochloride
PubChem CID164915652
Molecular FormulaC24H22ClN5O
Molecular Weight431.93 g/mol
Exact Mass431.15
IUPAC Name(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethanamine;hydrochloride
SMILESCl.Cn1cc(-c2cccc(C[C@H](N)c3ccccc3-c3noc4ccccc34)n2)cn1
InChIInChI=1S/C24H21N5O.ClH/c1-29-15-16(14-26-29)22-11-6-7-17(27-22)13-21(25)18-8-2-3-9-19(18)24-20-10-4-5-12-23(20)30-28-24;/h2-12,14-15,21H,13,25H2,1H3;1H/t21-;/m0./s1
InChIKeyDYIRIUJRWZHIOW-BOXHHOBZSA-N
XLogP4.95
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.93
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-2-carbonitrile
CID 174202525
(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethanamine
CID 164915454
1-[6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-2-pyridinyl]-3-methylurea
CID 164915348
[6-[2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-2-pyridinyl]carbamic acid
CID 174201473
[6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-2-pyridinyl]-morpholin-4-ylmethanone
CID 164915375
6-[2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-3-carbonitrile;hydrochloride
CID 174201368
(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine
CID 164915501
6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-3-fluoropyridine-2-carbonitrile
CID 164915469
1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 18357475
(1S)-1-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]-2-(6-methyl-2-pyridinyl)ethanamine;hydrochloride
CID 170943481
1-[2-(1,2-benzoxazol-3-yl)-6-fluorophenyl]-2-(6-methyl-2-pyridinyl)ethanamine;hydrochloride
CID 174205372
3-[2-[1-amino-2-(6-methyl-2-pyridinyl)ethyl]phenyl]-1,2-benzoxazole-6-carbonitrile
CID 174200467

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethanamine;hydrochloride?
The IUPAC name of (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethanamine;hydrochloride (CID 164915652) is (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethanamine;hydrochloride.
What is the SMILES notation for (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethanamine;hydrochloride?
The canonical SMILES for (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethanamine;hydrochloride is Cl.Cn1cc(-c2cccc(C[C@H](N)c3ccccc3-c3noc4ccccc34)n2)cn1.
What is the InChIKey of (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethanamine;hydrochloride?
The InChIKey is DYIRIUJRWZHIOW-BOXHHOBZSA-N. The full InChI is InChI=1S/C24H21N5O.ClH/c1-29-15-16(14-26-29)22-11-6-7-17(27-22)13-21(25)18-8-2-3-9-19(18)24-20-10-4-5-12-23(20)30-28-24;/h2-12,14-15,21H,13,25H2,1H3;1H/t21-;/m0./s1.
What are the key properties of (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethanamine;hydrochloride?
(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethanamine;hydrochloride has a molecular weight of 431.93 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethanamine;hydrochloride is sourced from PubChem (CID 164915652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).