N-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine

C21H22N8 — CID 71138076

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCN1CCN(c2ccc(Nc3nc(-c4ccncc4)nc4cn[nH]c34)cc2)CC1
InChIInChI=1S/C21H22N8/c1-28-10-12-29(13-11-28)17-4-2-16(3-5-17)24-21-19-18(14-23-27-19)25-20(26-21)15-6-8-22-9-7-15/h2-9,14H,10-13H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyZSQKPDCHLPGPFS-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.91
Rot. Bonds4

About N-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine

N-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 71138076) has the molecular formula C21H22N8 and a molecular weight of 386.46 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID71138076
Molecular FormulaC21H22N8
Molecular Weight386.46 g/mol
Exact Mass386.20
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCN1CCN(c2ccc(Nc3nc(-c4ccncc4)nc4cn[nH]c34)cc2)CC1
InChIInChI=1S/C21H22N8/c1-28-10-12-29(13-11-28)17-4-2-16(3-5-17)24-21-19-18(14-23-27-19)25-20(26-21)15-6-8-22-9-7-15/h2-9,14H,10-13H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyZSQKPDCHLPGPFS-UHFFFAOYSA-N
XLogP2.91
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-(furan-3-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 90104280
4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-pyridin-4-yl-6H-pyrimido[4,5-d]pyridazin-5-one
CID 175947360
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-(1,3-thiazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 66574833
N-(4-morpholin-4-ylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 90104809
2-methyl-4-[7-(4-morpholin-4-ylanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid
CID 118413153
N-(4-morpholin-4-ylphenyl)-5-(1,3-oxazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 118380597
5-(2-fluorophenyl)-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 71138155
N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 68702089
4-N,4-N-dimethyl-1-N-(5-thiophen-3-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)benzene-1,4-diamine
CID 71138143

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine (CID 71138076) is N-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine is CN1CCN(c2ccc(Nc3nc(-c4ccncc4)nc4cn[nH]c34)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is ZSQKPDCHLPGPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8/c1-28-10-12-29(13-11-28)17-4-2-16(3-5-17)24-21-19-18(14-23-27-19)25-20(26-21)15-6-8-22-9-7-15/h2-9,14H,10-13H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
N-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 386.46 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 71138076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).