2-[7-[2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-5-yl]ethylamino]pyrazolo[4,3-d]pyrimidin-2-yl]acetic acid

C19H17ClN8O3S — CID 88954342

IUPAC2-[7-[2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-5-yl]ethylamino]pyrazolo[4,3-d]pyrimidin-2-yl]acetic acid
SMILESO=C(O)Cn1cc2ncnc(NCCc3cnc(NC(=O)Nc4cccc(Cl)c4)s3)c2n1
InChIInChI=1S/C19H17ClN8O3S/c20-11-2-1-3-12(6-11)25-18(31)26-19-22-7-13(32-19)4-5-21-17-16-14(23-10-24-17)8-28(27-16)9-15(29)30/h1-3,6-8,10H,4-5,9H2,(H,29,30)(H,21,23,24)(H2,22,25,26,31)
InChIKeyHHELLDFCTAODLU-UHFFFAOYSA-N
MW472.92 g/mol
LogP3.32
Rot. Bonds8

About 2-[7-[2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-5-yl]ethylamino]pyrazolo[4,3-d]pyrimidin-2-yl]acetic acid

2-[7-[2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-5-yl]ethylamino]pyrazolo[4,3-d]pyrimidin-2-yl]acetic acid (PubChem CID 88954342) has the molecular formula C19H17ClN8O3S and a molecular weight of 472.92 g/mol. Its IUPAC name is 2-[7-[2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-5-yl]ethylamino]pyrazolo[4,3-d]pyrimidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-5-yl]ethylamino]pyrazolo[4,3-d]pyrimidin-2-yl]acetic acid
PubChem CID88954342
Molecular FormulaC19H17ClN8O3S
Molecular Weight472.92 g/mol
Exact Mass472.08
IUPAC Name2-[7-[2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-5-yl]ethylamino]pyrazolo[4,3-d]pyrimidin-2-yl]acetic acid
SMILESO=C(O)Cn1cc2ncnc(NCCc3cnc(NC(=O)Nc4cccc(Cl)c4)s3)c2n1
InChIInChI=1S/C19H17ClN8O3S/c20-11-2-1-3-12(6-11)25-18(31)26-19-22-7-13(32-19)4-5-21-17-16-14(23-10-24-17)8-28(27-16)9-15(29)30/h1-3,6-8,10H,4-5,9H2,(H,29,30)(H,21,23,24)(H2,22,25,26,31)
InChIKeyHHELLDFCTAODLU-UHFFFAOYSA-N
XLogP3.32
TPSA146.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.92
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

1-(3-chlorophenyl)-3-[5-[2-[[1-(2-hydroxyethyl)pyrazolo[4,5-d]pyrimidin-7-yl]amino]ethyl]-1,3-thiazol-2-yl]urea
CID 88954343
1-(3-chlorophenyl)-3-[5-[2-[(6,7-dimethoxyquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]urea
CID 45137852
7-chloro-1-methylpyrazolo[4,5-d]pyrimidine;1-(3-chlorophenyl)-3-[5-[2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea
CID 161124246
1-(3-chlorophenyl)-3-[5-[2-[(6-cyanothieno[3,2-b]pyridin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea
CID 45137695
2-[4-[(3-chlorophenyl)carbamoylamino]pyrazol-1-yl]acetic acid
CID 61019050
1-[3-(fluoromethyl)phenyl]-3-[5-[2-[[6-(1-methyltriazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea
CID 89145748
1-[(3-chlorophenyl)methyl]-3-[5-[2-(6,7-dihydrothieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea
CID 89145714
1-[5-[2-[[6-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 143208147
1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 142688456
1-(3-chlorophenyl)-3-(5-nitro-1,3-thiazol-2-yl)urea
CID 4672772
1-(3-chlorophenyl)-1-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea
CID 156579181
1-[5-(2-thieno[3,2-d]pyrimidin-4-yloxyethyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 143208161

Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-5-yl]ethylamino]pyrazolo[4,3-d]pyrimidin-2-yl]acetic acid?
The IUPAC name of 2-[7-[2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-5-yl]ethylamino]pyrazolo[4,3-d]pyrimidin-2-yl]acetic acid (CID 88954342) is 2-[7-[2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-5-yl]ethylamino]pyrazolo[4,3-d]pyrimidin-2-yl]acetic acid.
What is the SMILES notation for 2-[7-[2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-5-yl]ethylamino]pyrazolo[4,3-d]pyrimidin-2-yl]acetic acid?
The canonical SMILES for 2-[7-[2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-5-yl]ethylamino]pyrazolo[4,3-d]pyrimidin-2-yl]acetic acid is O=C(O)Cn1cc2ncnc(NCCc3cnc(NC(=O)Nc4cccc(Cl)c4)s3)c2n1.
What is the InChIKey of 2-[7-[2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-5-yl]ethylamino]pyrazolo[4,3-d]pyrimidin-2-yl]acetic acid?
The InChIKey is HHELLDFCTAODLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN8O3S/c20-11-2-1-3-12(6-11)25-18(31)26-19-22-7-13(32-19)4-5-21-17-16-14(23-10-24-17)8-28(27-16)9-15(29)30/h1-3,6-8,10H,4-5,9H2,(H,29,30)(H,21,23,24)(H2,22,25,26,31).
What are the key properties of 2-[7-[2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-5-yl]ethylamino]pyrazolo[4,3-d]pyrimidin-2-yl]acetic acid?
2-[7-[2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-5-yl]ethylamino]pyrazolo[4,3-d]pyrimidin-2-yl]acetic acid has a molecular weight of 472.92 g/mol, XLogP of 3.32, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-5-yl]ethylamino]pyrazolo[4,3-d]pyrimidin-2-yl]acetic acid is sourced from PubChem (CID 88954342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).