7-N-butyl-1-[(2-methoxy-4-piperidin-4-ylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine

C22H31N7O — CID 156813302

IUPAC7-N-butyl-1-[(2-methoxy-4-piperidin-4-ylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCCCCNc1nc(N)nc2cnn(Cc3ccc(C4CCNCC4)cc3OC)c12
InChIInChI=1S/C22H31N7O/c1-3-4-9-25-21-20-18(27-22(23)28-21)13-26-29(20)14-17-6-5-16(12-19(17)30-2)15-7-10-24-11-8-15/h5-6,12-13,15,24H,3-4,7-11,14H2,1-2H3,(H3,23,25,27,28)
InChIKeyUAAJSGJPVLEYEG-UHFFFAOYSA-N
MW409.54 g/mol
LogP3.14
Rot. Bonds8

About 7-N-butyl-1-[(2-methoxy-4-piperidin-4-ylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine

7-N-butyl-1-[(2-methoxy-4-piperidin-4-ylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine (PubChem CID 156813302) has the molecular formula C22H31N7O and a molecular weight of 409.54 g/mol. Its IUPAC name is 7-N-butyl-1-[(2-methoxy-4-piperidin-4-ylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name7-N-butyl-1-[(2-methoxy-4-piperidin-4-ylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
PubChem CID156813302
Molecular FormulaC22H31N7O
Molecular Weight409.54 g/mol
Exact Mass409.26
IUPAC Name7-N-butyl-1-[(2-methoxy-4-piperidin-4-ylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCCCCNc1nc(N)nc2cnn(Cc3ccc(C4CCNCC4)cc3OC)c12
InChIInChI=1S/C22H31N7O/c1-3-4-9-25-21-20-18(27-22(23)28-21)13-26-29(20)14-17-6-5-16(12-19(17)30-2)15-7-10-24-11-8-15/h5-6,12-13,15,24H,3-4,7-11,14H2,1-2H3,(H3,23,25,27,28)
InChIKeyUAAJSGJPVLEYEG-UHFFFAOYSA-N
XLogP3.14
TPSA102.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-N-butyl-1-[(2-methoxy-4-piperidin-4-ylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine with MolForge

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Related Compounds

N-[(1-methylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 24795070
4-[4-(4,6-dimethylpyrimidin-5-yl)-3-methylphenoxy]-1H-pyrazolo[4,3-c]pyridine
CID 74223726
3-(4-Methoxy-3-Methylphenyl)-1-(Piperidin-4-Ylmethyl)-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 56835771
N8-[(2S)-3,3-dimethylbutan-2-yl]-N2-[2-methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 73386882
N2-(2-Methoxy-4-(1-Methyl-1h-Pyrazol-4-Yl)phenyl)-N8-Neopentylpyrido[3,4-D]pyrimidine-2,8-Diamine
CID 73387064
Pyrazolopyridazine 1
CID 6539361
Pyrazolo[1,5-b]pyridazine deriv. 33
CID 6539375
Pyrazolo[1,5-b]pyridazine deriv. 43
CID 6539385
Sgc-clk-1
CID 6539389
Pyrazolo[1,5-b]pyridazine deriv. 69
CID 6539411
Pyrazolo[1,5-b]pyridazine deriv. 70
CID 6539412
2-(2,3-Dimethylphenoxy)-4-[4-(4-Fluorophenyl)-1-(Piperidin-4-Yl)-1h-Imidazol-5-Yl]pyrimidine
CID 18536630

Frequently Asked Questions

What is the IUPAC name of 7-N-butyl-1-[(2-methoxy-4-piperidin-4-ylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine?
The IUPAC name of 7-N-butyl-1-[(2-methoxy-4-piperidin-4-ylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine (CID 156813302) is 7-N-butyl-1-[(2-methoxy-4-piperidin-4-ylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine.
What is the SMILES notation for 7-N-butyl-1-[(2-methoxy-4-piperidin-4-ylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine?
The canonical SMILES for 7-N-butyl-1-[(2-methoxy-4-piperidin-4-ylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine is CCCCNc1nc(N)nc2cnn(Cc3ccc(C4CCNCC4)cc3OC)c12.
What is the InChIKey of 7-N-butyl-1-[(2-methoxy-4-piperidin-4-ylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine?
The InChIKey is UAAJSGJPVLEYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O/c1-3-4-9-25-21-20-18(27-22(23)28-21)13-26-29(20)14-17-6-5-16(12-19(17)30-2)15-7-10-24-11-8-15/h5-6,12-13,15,24H,3-4,7-11,14H2,1-2H3,(H3,23,25,27,28).
What are the key properties of 7-N-butyl-1-[(2-methoxy-4-piperidin-4-ylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine?
7-N-butyl-1-[(2-methoxy-4-piperidin-4-ylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine has a molecular weight of 409.54 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-butyl-1-[(2-methoxy-4-piperidin-4-ylphenyl)methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine is sourced from PubChem (CID 156813302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).