7-[[4-(aminomethyl)pyrazol-1-yl]methyl]-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxyimidazo[1,5-a]pyridin-3-amine

C21H24N6O3S — CID 169217463

IUPAC7-[[4-(aminomethyl)pyrazol-1-yl]methyl]-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxyimidazo[1,5-a]pyridin-3-amine
SMILESCOc1cccc(OC)c1SNc1ncc2cc(Cn3cc(CN)cn3)cc(OC)n12
InChIInChI=1S/C21H24N6O3S/c1-28-17-5-4-6-18(29-2)20(17)31-25-21-23-11-16-7-14(8-19(30-3)27(16)21)12-26-13-15(9-22)10-24-26/h4-8,10-11,13H,9,12,22H2,1-3H3,(H,23,25)
InChIKeyNIXMSHUTDNNECV-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.18
Rot. Bonds9

About 7-[[4-(aminomethyl)pyrazol-1-yl]methyl]-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxyimidazo[1,5-a]pyridin-3-amine

7-[[4-(aminomethyl)pyrazol-1-yl]methyl]-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxyimidazo[1,5-a]pyridin-3-amine (PubChem CID 169217463) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is 7-[[4-(aminomethyl)pyrazol-1-yl]methyl]-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxyimidazo[1,5-a]pyridin-3-amine.

Molecular Properties

Compound Name7-[[4-(aminomethyl)pyrazol-1-yl]methyl]-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxyimidazo[1,5-a]pyridin-3-amine
PubChem CID169217463
Molecular FormulaC21H24N6O3S
Molecular Weight440.53 g/mol
Exact Mass440.16
IUPAC Name7-[[4-(aminomethyl)pyrazol-1-yl]methyl]-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxyimidazo[1,5-a]pyridin-3-amine
SMILESCOc1cccc(OC)c1SNc1ncc2cc(Cn3cc(CN)cn3)cc(OC)n12
InChIInChI=1S/C21H24N6O3S/c1-28-17-5-4-6-18(29-2)20(17)31-25-21-23-11-16-7-14(8-19(30-3)27(16)21)12-26-13-15(9-22)10-24-26/h4-8,10-11,13H,9,12,22H2,1-3H3,(H,23,25)
InChIKeyNIXMSHUTDNNECV-UHFFFAOYSA-N
XLogP3.18
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[7-[[4-(aminomethyl)pyrazol-1-yl]methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxybenzenesulfonamide
CID 170148641
[1-[[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;hydrochloride
CID 146194420
4-[[4-(aminomethyl)pyrazol-1-yl]methyl]-N,N-dimethylpyridin-2-amine
CID 146194662
[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methanamine
CID 146194560
[1-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methanamine;hydrochloride
CID 146194663
4-methoxy-N-(2-methoxyphenyl)sulfanyl-6-[[4-(methylaminomethyl)pyrazol-1-yl]methyl]-1,2-benzoxazol-3-amine
CID 169217374
[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]methanamine
CID 82929588
[3-[(4-methylpyrazol-1-yl)methyl]phenyl]methanamine
CID 60873665
[3-(1-benzylimidazol-4-yl)-4-methoxyphenyl]methanamine
CID 175228436
N-[(1-benzylpyrazol-4-yl)methyl]-6-methoxypyridin-3-amine
CID 78879011
1-[1-[(2-fluoro-3-methoxyphenyl)methyl]pyrazol-4-yl]-N-methylmethanamine
CID 104794788
N-[6-[[4-(hydroxymethyl)pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155411223

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(aminomethyl)pyrazol-1-yl]methyl]-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxyimidazo[1,5-a]pyridin-3-amine?
The IUPAC name of 7-[[4-(aminomethyl)pyrazol-1-yl]methyl]-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxyimidazo[1,5-a]pyridin-3-amine (CID 169217463) is 7-[[4-(aminomethyl)pyrazol-1-yl]methyl]-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxyimidazo[1,5-a]pyridin-3-amine.
What is the SMILES notation for 7-[[4-(aminomethyl)pyrazol-1-yl]methyl]-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxyimidazo[1,5-a]pyridin-3-amine?
The canonical SMILES for 7-[[4-(aminomethyl)pyrazol-1-yl]methyl]-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxyimidazo[1,5-a]pyridin-3-amine is COc1cccc(OC)c1SNc1ncc2cc(Cn3cc(CN)cn3)cc(OC)n12.
What is the InChIKey of 7-[[4-(aminomethyl)pyrazol-1-yl]methyl]-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxyimidazo[1,5-a]pyridin-3-amine?
The InChIKey is NIXMSHUTDNNECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S/c1-28-17-5-4-6-18(29-2)20(17)31-25-21-23-11-16-7-14(8-19(30-3)27(16)21)12-26-13-15(9-22)10-24-26/h4-8,10-11,13H,9,12,22H2,1-3H3,(H,23,25).
What are the key properties of 7-[[4-(aminomethyl)pyrazol-1-yl]methyl]-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxyimidazo[1,5-a]pyridin-3-amine?
7-[[4-(aminomethyl)pyrazol-1-yl]methyl]-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxyimidazo[1,5-a]pyridin-3-amine has a molecular weight of 440.53 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(aminomethyl)pyrazol-1-yl]methyl]-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxyimidazo[1,5-a]pyridin-3-amine is sourced from PubChem (CID 169217463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).