(2S)-2-amino-3-[4-[5-[(3,4-dimethoxyphenyl)methylamino]pyrazin-2-yl]phenyl]propan-1-ol

C22H26N4O3 — CID 24894879

IUPAC(2S)-2-amino-3-[4-[5-[(3,4-dimethoxyphenyl)methylamino]pyrazin-2-yl]phenyl]propan-1-ol
SMILESCOc1ccc(CNc2cnc(-c3ccc(C[C@H](N)CO)cc3)cn2)cc1OC
InChIInChI=1S/C22H26N4O3/c1-28-20-8-5-16(10-21(20)29-2)11-25-22-13-24-19(12-26-22)17-6-3-15(4-7-17)9-18(23)14-27/h3-8,10,12-13,18,27H,9,11,14,23H2,1-2H3,(H,25,26)/t18-/m0/s1
InChIKeyWQKRVCBQUPHFSW-SFHVURJKSA-N
MW394.48 g/mol
LogP2.63
Rot. Bonds9

About (2S)-2-amino-3-[4-[5-[(3,4-dimethoxyphenyl)methylamino]pyrazin-2-yl]phenyl]propan-1-ol

(2S)-2-amino-3-[4-[5-[(3,4-dimethoxyphenyl)methylamino]pyrazin-2-yl]phenyl]propan-1-ol (PubChem CID 24894879) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[5-[(3,4-dimethoxyphenyl)methylamino]pyrazin-2-yl]phenyl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[5-[(3,4-dimethoxyphenyl)methylamino]pyrazin-2-yl]phenyl]propan-1-ol
PubChem CID24894879
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name(2S)-2-amino-3-[4-[5-[(3,4-dimethoxyphenyl)methylamino]pyrazin-2-yl]phenyl]propan-1-ol
SMILESCOc1ccc(CNc2cnc(-c3ccc(C[C@H](N)CO)cc3)cn2)cc1OC
InChIInChI=1S/C22H26N4O3/c1-28-20-8-5-16(10-21(20)29-2)11-25-22-13-24-19(12-26-22)17-6-3-15(4-7-17)9-18(23)14-27/h3-8,10,12-13,18,27H,9,11,14,23H2,1-2H3,(H,25,26)/t18-/m0/s1
InChIKeyWQKRVCBQUPHFSW-SFHVURJKSA-N
XLogP2.63
TPSA102.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-amino-3-[4-[5-[(3,4-dimethoxyphenyl)methylamino]pyrazin-2-yl]phenyl]propan-1-ol with MolForge

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Related Compounds

2-amino-3-[4-(3,4-dimethoxyphenyl)phenyl]propan-1-ol
CID 170892877
4-N-[(3,4-dimethoxyphenyl)methyl]-6-N-[(4-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112859178
5-[(3,4-dimethoxyphenyl)methylamino]-N-propylpyrazine-2-carboxamide
CID 109270813
N-[(3,4-dimethoxyphenyl)methyl]pyrimidin-2-amine
CID 2446536
tert-butyl N-[(2S)-1-hydroxy-3-[4-[5-(naphthalen-2-ylmethylamino)pyrazin-2-yl]phenyl]propan-2-yl]carbamate
CID 135129072
ethyl 2-[4-(2-amino-3-hydroxypropyl)-2-methoxyphenoxy]acetate;hydrochloride
CID 170891770
5-[(3,4-dimethoxyphenyl)methylamino]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide
CID 109281563
5-[(3,4-dimethoxyphenyl)methylamino]-N-[2-(dimethylamino)ethyl]pyrazine-2-carboxamide
CID 109277139
N-cycloheptyl-5-[(3,4-dimethoxyphenyl)methylamino]pyrazine-2-carboxamide
CID 109285915
[4-[5-[(3-chlorophenyl)methylamino]pyrazin-2-yl]phenyl]methanol
CID 71424011
ethyl N-[6-[(3,4-dimethoxyphenyl)methylamino]-3-pyridinyl]carbamate
CID 113014023
1-[4-(3,4-dimethoxyphenyl)phenyl]butan-2-amine
CID 170888861

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[5-[(3,4-dimethoxyphenyl)methylamino]pyrazin-2-yl]phenyl]propan-1-ol?
The IUPAC name of (2S)-2-amino-3-[4-[5-[(3,4-dimethoxyphenyl)methylamino]pyrazin-2-yl]phenyl]propan-1-ol (CID 24894879) is (2S)-2-amino-3-[4-[5-[(3,4-dimethoxyphenyl)methylamino]pyrazin-2-yl]phenyl]propan-1-ol.
What is the SMILES notation for (2S)-2-amino-3-[4-[5-[(3,4-dimethoxyphenyl)methylamino]pyrazin-2-yl]phenyl]propan-1-ol?
The canonical SMILES for (2S)-2-amino-3-[4-[5-[(3,4-dimethoxyphenyl)methylamino]pyrazin-2-yl]phenyl]propan-1-ol is COc1ccc(CNc2cnc(-c3ccc(C[C@H](N)CO)cc3)cn2)cc1OC.
What is the InChIKey of (2S)-2-amino-3-[4-[5-[(3,4-dimethoxyphenyl)methylamino]pyrazin-2-yl]phenyl]propan-1-ol?
The InChIKey is WQKRVCBQUPHFSW-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-28-20-8-5-16(10-21(20)29-2)11-25-22-13-24-19(12-26-22)17-6-3-15(4-7-17)9-18(23)14-27/h3-8,10,12-13,18,27H,9,11,14,23H2,1-2H3,(H,25,26)/t18-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[5-[(3,4-dimethoxyphenyl)methylamino]pyrazin-2-yl]phenyl]propan-1-ol?
(2S)-2-amino-3-[4-[5-[(3,4-dimethoxyphenyl)methylamino]pyrazin-2-yl]phenyl]propan-1-ol has a molecular weight of 394.48 g/mol, XLogP of 2.63, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[5-[(3,4-dimethoxyphenyl)methylamino]pyrazin-2-yl]phenyl]propan-1-ol is sourced from PubChem (CID 24894879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).