2-[4-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]pyrazin-2-yl]pyrazol-1-yl]-N-oxopropanamide;ethane

C22H25N9O2 — CID 143578639

IUPAC2-[4-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]pyrazin-2-yl]pyrazol-1-yl]-N-oxopropanamide;ethane
SMILESCC.CC(C(=O)N=O)n1cc(-c2cnc(N)c(N(N)Cc3ccc4ncccc4c3)n2)cn1
InChIInChI=1S/C20H19N9O2.C2H6/c1-12(20(30)27-31)29-11-15(8-25-29)17-9-24-18(21)19(26-17)28(22)10-13-4-5-16-14(7-13)3-2-6-23-16;1-2/h2-9,11-12H,10,22H2,1H3,(H2,21,24);1-2H3
InChIKeyIKHXHRJJTLNGAG-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.23
Rot. Bonds6

About 2-[4-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]pyrazin-2-yl]pyrazol-1-yl]-N-oxopropanamide;ethane

2-[4-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]pyrazin-2-yl]pyrazol-1-yl]-N-oxopropanamide;ethane (PubChem CID 143578639) has the molecular formula C22H25N9O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is 2-[4-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]pyrazin-2-yl]pyrazol-1-yl]-N-oxopropanamide;ethane.

Molecular Properties

Compound Name2-[4-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]pyrazin-2-yl]pyrazol-1-yl]-N-oxopropanamide;ethane
PubChem CID143578639
Molecular FormulaC22H25N9O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Name2-[4-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]pyrazin-2-yl]pyrazol-1-yl]-N-oxopropanamide;ethane
SMILESCC.CC(C(=O)N=O)n1cc(-c2cnc(N)c(N(N)Cc3ccc4ncccc4c3)n2)cn1
InChIInChI=1S/C20H19N9O2.C2H6/c1-12(20(30)27-31)29-11-15(8-25-29)17-9-24-18(21)19(26-17)28(22)10-13-4-5-16-14(7-13)3-2-6-23-16;1-2/h2-9,11-12H,10,22H2,1H3,(H2,21,24);1-2H3
InChIKeyIKHXHRJJTLNGAG-UHFFFAOYSA-N
XLogP3.23
TPSA158.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[amino(quinolin-6-ylmethyl)amino]-5-[3-fluoro-4-[methyl-(3-methylcyclopentyl)phosphanyl]phenyl]pyrazin-2-amine
CID 175621659
ethyl 2-[[4-[[5-amino-6-[amino(quinolin-6-ylmethyl)amino]pyrazin-2-yl]amino]phenyl]-methoxyphosphanyl]oxyacetate
CID 175621550
2-[amino(quinolin-6-ylmethyl)amino]-6-[3-(methylsulfanylamino)phenyl]pyridin-3-amine
CID 155149925
4-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]-2-pyridinyl]-N-(oxan-4-yl)benzamide
CID 139324782
2-methyl-3-[methyl(quinolin-6-ylmethyl)amino]propanoic acid
CID 55007348
1-[methyl(quinolin-6-ylmethyl)amino]propan-2-ol
CID 62335047
2-[amino(quinolin-6-ylmethyl)amino]-6-pyrazol-1-ylpyridin-3-amine
CID 139321591
N'-hydroxy-3-[methyl(quinolin-6-ylmethyl)amino]propanimidamide
CID 43209669
[4-[5-amino-6-(1-quinolin-6-ylethylamino)pyrazin-2-yl]phenyl]methyl-methylphosphinic acid
CID 175621692
2-chloro-N-methyl-N-(quinolin-6-ylmethyl)propan-1-amine
CID 63387914
2-[tert-butyl(quinolin-6-ylmethyl)amino]acetic acid
CID 79268844
4-[[methyl(quinolin-6-ylmethyl)amino]methyl]aniline
CID 43458332

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]pyrazin-2-yl]pyrazol-1-yl]-N-oxopropanamide;ethane?
The IUPAC name of 2-[4-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]pyrazin-2-yl]pyrazol-1-yl]-N-oxopropanamide;ethane (CID 143578639) is 2-[4-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]pyrazin-2-yl]pyrazol-1-yl]-N-oxopropanamide;ethane.
What is the SMILES notation for 2-[4-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]pyrazin-2-yl]pyrazol-1-yl]-N-oxopropanamide;ethane?
The canonical SMILES for 2-[4-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]pyrazin-2-yl]pyrazol-1-yl]-N-oxopropanamide;ethane is CC.CC(C(=O)N=O)n1cc(-c2cnc(N)c(N(N)Cc3ccc4ncccc4c3)n2)cn1.
What is the InChIKey of 2-[4-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]pyrazin-2-yl]pyrazol-1-yl]-N-oxopropanamide;ethane?
The InChIKey is IKHXHRJJTLNGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N9O2.C2H6/c1-12(20(30)27-31)29-11-15(8-25-29)17-9-24-18(21)19(26-17)28(22)10-13-4-5-16-14(7-13)3-2-6-23-16;1-2/h2-9,11-12H,10,22H2,1H3,(H2,21,24);1-2H3.
What are the key properties of 2-[4-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]pyrazin-2-yl]pyrazol-1-yl]-N-oxopropanamide;ethane?
2-[4-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]pyrazin-2-yl]pyrazol-1-yl]-N-oxopropanamide;ethane has a molecular weight of 447.50 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]pyrazin-2-yl]pyrazol-1-yl]-N-oxopropanamide;ethane is sourced from PubChem (CID 143578639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).