1-ethyl-3-[3-[1-[(2-fluoro-3-methoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea

C21H20FN7O2S — CID 88992691

IUPAC1-ethyl-3-[3-[1-[(2-fluoro-3-methoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea
SMILESCCN(S)C(=O)Nc1ccc2ncc(-c3cnn(Cc4cccc(OC)c4F)c3)nc2n1
InChIInChI=1S/C21H20FN7O2S/c1-3-29(32)21(30)27-18-8-7-15-20(26-18)25-16(10-23-15)14-9-24-28(12-14)11-13-5-4-6-17(31-2)19(13)22/h4-10,12,32H,3,11H2,1-2H3,(H,25,26,27,30)
InChIKeyYOISVMYOIAXRMH-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.78
Rot. Bonds6

About 1-ethyl-3-[3-[1-[(2-fluoro-3-methoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea

1-ethyl-3-[3-[1-[(2-fluoro-3-methoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea (PubChem CID 88992691) has the molecular formula C21H20FN7O2S and a molecular weight of 453.50 g/mol. Its IUPAC name is 1-ethyl-3-[3-[1-[(2-fluoro-3-methoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea.

Molecular Properties

Compound Name1-ethyl-3-[3-[1-[(2-fluoro-3-methoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea
PubChem CID88992691
Molecular FormulaC21H20FN7O2S
Molecular Weight453.50 g/mol
Exact Mass453.14
IUPAC Name1-ethyl-3-[3-[1-[(2-fluoro-3-methoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea
SMILESCCN(S)C(=O)Nc1ccc2ncc(-c3cnn(Cc4cccc(OC)c4F)c3)nc2n1
InChIInChI=1S/C21H20FN7O2S/c1-3-29(32)21(30)27-18-8-7-15-20(26-18)25-16(10-23-15)14-9-24-28(12-14)11-13-5-4-6-17(31-2)19(13)22/h4-10,12,32H,3,11H2,1-2H3,(H,25,26,27,30)
InChIKeyYOISVMYOIAXRMH-UHFFFAOYSA-N
XLogP3.78
TPSA98.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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-[3-(2,6-dimethoxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-3-ethylurea
CID 58881943
1,1-diethyl-3-(3-phenylpyrido[2,3-b]pyrazin-6-yl)urea
CID 16730273
3-[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]propanamide
CID 88993990
1-[3-[1-[(3,4-dimethoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-prop-2-enylthiourea
CID 88994009
1-[3-(1-benzylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-3-(2,2-dimethoxyethyl)thiourea
CID 66556769
1-ethyl-3-[3-(5-fluoro-2-methoxyphenyl)pyrido[2,3-b]pyrazin-6-yl]urea
CID 25150944
1-ethyl-3-[3-(6-methoxy-3-pyridinyl)pyrido[2,3-b]pyrazin-6-yl]urea
CID 16730610
1-(2-methylprop-2-enyl)-3-(3-naphthalen-2-ylpyrido[2,3-b]pyrazin-6-yl)-1-sulfanylurea
CID 87721020
1-[1-[(2-fluoro-3-methoxyphenyl)methyl]pyrazol-4-yl]-N-methylmethanamine
CID 104794788
N-[4-[[4-[6-(ethylcarbamothioylamino)pyrido[2,3-b]pyrazin-3-yl]pyrazol-1-yl]methyl]phenyl]methanimine oxide
CID 163437076

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[1-[(2-fluoro-3-methoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea?
The IUPAC name of 1-ethyl-3-[3-[1-[(2-fluoro-3-methoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea (CID 88992691) is 1-ethyl-3-[3-[1-[(2-fluoro-3-methoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea.
What is the SMILES notation for 1-ethyl-3-[3-[1-[(2-fluoro-3-methoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea?
The canonical SMILES for 1-ethyl-3-[3-[1-[(2-fluoro-3-methoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea is CCN(S)C(=O)Nc1ccc2ncc(-c3cnn(Cc4cccc(OC)c4F)c3)nc2n1.
What is the InChIKey of 1-ethyl-3-[3-[1-[(2-fluoro-3-methoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea?
The InChIKey is YOISVMYOIAXRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O2S/c1-3-29(32)21(30)27-18-8-7-15-20(26-18)25-16(10-23-15)14-9-24-28(12-14)11-13-5-4-6-17(31-2)19(13)22/h4-10,12,32H,3,11H2,1-2H3,(H,25,26,27,30).
What are the key properties of 1-ethyl-3-[3-[1-[(2-fluoro-3-methoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea?
1-ethyl-3-[3-[1-[(2-fluoro-3-methoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea has a molecular weight of 453.50 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[1-[(2-fluoro-3-methoxyphenyl)methyl]pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-1-sulfanylurea is sourced from PubChem (CID 88992691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).