1-[4-[4-[[5-(1,3-thiazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone

C20H20N8OS — CID 66574833

IUPAC1-[4-[4-[[5-(1,3-thiazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nc(-c4cscn4)nc4cn[nH]c34)cc2)CC1
InChIInChI=1S/C20H20N8OS/c1-13(29)27-6-8-28(9-7-27)15-4-2-14(3-5-15)23-20-18-16(10-22-26-18)24-19(25-20)17-11-30-12-21-17/h2-5,10-12H,6-9H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyIYOAHNDOIPGRJS-UHFFFAOYSA-N
MW420.50 g/mol
LogP2.89
Rot. Bonds4

About 1-[4-[4-[[5-(1,3-thiazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[[5-(1,3-thiazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 66574833) has the molecular formula C20H20N8OS and a molecular weight of 420.50 g/mol. Its IUPAC name is 1-[4-[4-[[5-(1,3-thiazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[5-(1,3-thiazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone
PubChem CID66574833
Molecular FormulaC20H20N8OS
Molecular Weight420.50 g/mol
Exact Mass420.15
IUPAC Name1-[4-[4-[[5-(1,3-thiazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nc(-c4cscn4)nc4cn[nH]c34)cc2)CC1
InChIInChI=1S/C20H20N8OS/c1-13(29)27-6-8-28(9-7-27)15-4-2-14(3-5-15)23-20-18-16(10-22-26-18)24-19(25-20)17-11-30-12-21-17/h2-5,10-12H,6-9H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyIYOAHNDOIPGRJS-UHFFFAOYSA-N
XLogP2.89
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[[5-(1,3-oxazol-2-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 70981917
1-[4-[4-[[5-(furan-3-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 90104280
N-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 71138076
N-(4-morpholin-4-ylphenyl)-5-(1,3-oxazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 118380597
N-(4-morpholin-4-ylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 90104809
[3-methoxy-4-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;1-[4-[4-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 118413159
2-methyl-4-[7-(4-morpholin-4-ylanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid
CID 118413153
5-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 71138008
N-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-(4-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 71138126
1-[4-[4-[[5-(1,3-benzothiazol-2-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 118380612
1-[4-[4-[[4-(2,4-dimethyl-1H-pyrrol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 24762610
N-(4-morpholin-4-ylphenyl)-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 71138160

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[5-(1,3-thiazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[5-(1,3-thiazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 66574833) is 1-[4-[4-[[5-(1,3-thiazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[5-(1,3-thiazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[5-(1,3-thiazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Nc3nc(-c4cscn4)nc4cn[nH]c34)cc2)CC1.
What is the InChIKey of 1-[4-[4-[[5-(1,3-thiazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is IYOAHNDOIPGRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8OS/c1-13(29)27-6-8-28(9-7-27)15-4-2-14(3-5-15)23-20-18-16(10-22-26-18)24-19(25-20)17-11-30-12-21-17/h2-5,10-12H,6-9H2,1H3,(H,22,26)(H,23,24,25).
What are the key properties of 1-[4-[4-[[5-(1,3-thiazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[5-(1,3-thiazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 420.50 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[5-(1,3-thiazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 66574833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).