1-[3-(1-benzylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-3-(2,2-dimethoxyethyl)thiourea

C22H23N7O2S — CID 66556769

IUPAC1-[3-(1-benzylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-3-(2,2-dimethoxyethyl)thiourea
SMILESCOC(CNC(=S)Nc1ccc2ncc(-c3cnn(Cc4ccccc4)c3)nc2n1)OC
InChIInChI=1S/C22H23N7O2S/c1-30-20(31-2)12-24-22(32)28-19-9-8-17-21(27-19)26-18(11-23-17)16-10-25-29(14-16)13-15-6-4-3-5-7-15/h3-11,14,20H,12-13H2,1-2H3,(H2,24,26,27,28,32)
InChIKeyBXUIHXWRWDXGMX-UHFFFAOYSA-N
MW449.54 g/mol
LogP2.84
Rot. Bonds8

About 1-[3-(1-benzylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-3-(2,2-dimethoxyethyl)thiourea

1-[3-(1-benzylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-3-(2,2-dimethoxyethyl)thiourea (PubChem CID 66556769) has the molecular formula C22H23N7O2S and a molecular weight of 449.54 g/mol. Its IUPAC name is 1-[3-(1-benzylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-3-(2,2-dimethoxyethyl)thiourea.

Molecular Properties

Compound Name1-[3-(1-benzylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-3-(2,2-dimethoxyethyl)thiourea
PubChem CID66556769
Molecular FormulaC22H23N7O2S
Molecular Weight449.54 g/mol
Exact Mass449.16
IUPAC Name1-[3-(1-benzylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-3-(2,2-dimethoxyethyl)thiourea
SMILESCOC(CNC(=S)Nc1ccc2ncc(-c3cnn(Cc4ccccc4)c3)nc2n1)OC
InChIInChI=1S/C22H23N7O2S/c1-30-20(31-2)12-24-22(32)28-19-9-8-17-21(27-19)26-18(11-23-17)16-10-25-29(14-16)13-15-6-4-3-5-7-15/h3-11,14,20H,12-13H2,1-2H3,(H2,24,26,27,28,32)
InChIKeyBXUIHXWRWDXGMX-UHFFFAOYSA-N
XLogP2.84
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[3-[1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]thiourea
CID 88993956
N-[4-[[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]methyl]phenyl]methanimine oxide
CID 163437076
1-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-(2,2,2-trifluoroethyl)thiourea
CID 66556266
1-[3-[1-[(3,4-dimethoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea
CID 88994009
3-[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]propanamide
CID 88993990
1-ethyl-3-[3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea
CID 88992754
1-ethyl-3-[3-[1-[2-(2-hydroxyethoxy)ethyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]urea
CID 66556950
1-ethyl-3-[3-[1-[(2-fluoro-3-methoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea
CID 88992691
1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)thiourea
CID 143503970
1-(2,2-dimethoxyethyl)-3-phenylthiourea
CID 1474302
1-[3-(3-hydroxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea
CID 11233010
tert-butyl 4-[6-(cyclopentylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazole-1-carboxylate
CID 88993908

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-benzylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-3-(2,2-dimethoxyethyl)thiourea?
The IUPAC name of 1-[3-(1-benzylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-3-(2,2-dimethoxyethyl)thiourea (CID 66556769) is 1-[3-(1-benzylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-3-(2,2-dimethoxyethyl)thiourea.
What is the SMILES notation for 1-[3-(1-benzylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-3-(2,2-dimethoxyethyl)thiourea?
The canonical SMILES for 1-[3-(1-benzylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-3-(2,2-dimethoxyethyl)thiourea is COC(CNC(=S)Nc1ccc2ncc(-c3cnn(Cc4ccccc4)c3)nc2n1)OC.
What is the InChIKey of 1-[3-(1-benzylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-3-(2,2-dimethoxyethyl)thiourea?
The InChIKey is BXUIHXWRWDXGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2S/c1-30-20(31-2)12-24-22(32)28-19-9-8-17-21(27-19)26-18(11-23-17)16-10-25-29(14-16)13-15-6-4-3-5-7-15/h3-11,14,20H,12-13H2,1-2H3,(H2,24,26,27,28,32).
What are the key properties of 1-[3-(1-benzylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-3-(2,2-dimethoxyethyl)thiourea?
1-[3-(1-benzylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-3-(2,2-dimethoxyethyl)thiourea has a molecular weight of 449.54 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-benzylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-3-(2,2-dimethoxyethyl)thiourea is sourced from PubChem (CID 66556769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).