N-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-(4-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine

C26H31N7O — CID 71138126

IUPACN-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-(4-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCOc1ccc(-c2nc(Nc3ccc(N4CCN(C(C)(C)C)CC4)cc3)c3[nH]ncc3n2)cc1
InChIInChI=1S/C26H31N7O/c1-26(2,3)33-15-13-32(14-16-33)20-9-7-19(8-10-20)28-25-23-22(17-27-31-23)29-24(30-25)18-5-11-21(34-4)12-6-18/h5-12,17H,13-16H2,1-4H3,(H,27,31)(H,28,29,30)
InChIKeyGXDAHKGHCOQLHQ-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.69
Rot. Bonds5

About N-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-(4-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine

N-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-(4-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 71138126) has the molecular formula C26H31N7O and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-(4-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-(4-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID71138126
Molecular FormulaC26H31N7O
Molecular Weight457.58 g/mol
Exact Mass457.26
IUPAC NameN-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-(4-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCOc1ccc(-c2nc(Nc3ccc(N4CCN(C(C)(C)C)CC4)cc3)c3[nH]ncc3n2)cc1
InChIInChI=1S/C26H31N7O/c1-26(2,3)33-15-13-32(14-16-33)20-9-7-19(8-10-20)28-25-23-22(17-27-31-23)29-24(30-25)18-5-11-21(34-4)12-6-18/h5-12,17H,13-16H2,1-4H3,(H,27,31)(H,28,29,30)
InChIKeyGXDAHKGHCOQLHQ-UHFFFAOYSA-N
XLogP4.69
TPSA82.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.69
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-methylpiperazin-1-yl)phenyl]-5-pyridin-4-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 71138076
1-[4-[4-[[5-(furan-3-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 90104280
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-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 71138160
N-(4-morpholin-4-ylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 90104809
N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-8-methoxy-3H-pyrazolo[5,4-c]quinolin-4-amine
CID 71139473
N-(4-morpholin-4-ylphenyl)-5-(1,3-oxazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 118380597
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
6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 73347441
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
5-(2-fluorophenyl)-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 71138155

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-(4-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of N-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-(4-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine (CID 71138126) is N-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-(4-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for N-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-(4-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for N-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-(4-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine is COc1ccc(-c2nc(Nc3ccc(N4CCN(C(C)(C)C)CC4)cc3)c3[nH]ncc3n2)cc1.
What is the InChIKey of N-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-(4-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is GXDAHKGHCOQLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O/c1-26(2,3)33-15-13-32(14-16-33)20-9-7-19(8-10-20)28-25-23-22(17-27-31-23)29-24(30-25)18-5-11-21(34-4)12-6-18/h5-12,17H,13-16H2,1-4H3,(H,27,31)(H,28,29,30).
What are the key properties of N-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-(4-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
N-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-(4-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 457.58 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-(4-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 71138126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).