1-[[1-[[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]azetidin-3-yl]methyl]pyrrole-2,5-dione

C26H32N8O3 — CID 168839235

IUPAC1-[[1-[[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]azetidin-3-yl]methyl]pyrrole-2,5-dione
SMILESCCCCNc1nc(N)nc2cn(Cc3ccc(CN4CC(CN5C(=O)C=CC5=O)C4)cc3OC)nc12
InChIInChI=1S/C26H32N8O3/c1-3-4-9-28-25-24-20(29-26(27)30-25)16-33(31-24)15-19-6-5-17(10-21(19)37-2)11-32-12-18(13-32)14-34-22(35)7-8-23(34)36/h5-8,10,16,18H,3-4,9,11-15H2,1-2H3,(H3,27,28,29,30)
InChIKeySRZJSBIVOPRZGB-UHFFFAOYSA-N
MW504.60 g/mol
LogP2.03
Rot. Bonds11

About 1-[[1-[[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]azetidin-3-yl]methyl]pyrrole-2,5-dione

1-[[1-[[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]azetidin-3-yl]methyl]pyrrole-2,5-dione (PubChem CID 168839235) has the molecular formula C26H32N8O3 and a molecular weight of 504.60 g/mol. Its IUPAC name is 1-[[1-[[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]azetidin-3-yl]methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[1-[[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]azetidin-3-yl]methyl]pyrrole-2,5-dione
PubChem CID168839235
Molecular FormulaC26H32N8O3
Molecular Weight504.60 g/mol
Exact Mass504.26
IUPAC Name1-[[1-[[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]azetidin-3-yl]methyl]pyrrole-2,5-dione
SMILESCCCCNc1nc(N)nc2cn(Cc3ccc(CN4CC(CN5C(=O)C=CC5=O)C4)cc3OC)nc12
InChIInChI=1S/C26H32N8O3/c1-3-4-9-28-25-24-20(29-26(27)30-25)16-33(31-24)15-19-6-5-17(10-21(19)37-2)11-32-12-18(13-32)14-34-22(35)7-8-23(34)36/h5-8,10,16,18H,3-4,9,11-15H2,1-2H3,(H3,27,28,29,30)
InChIKeySRZJSBIVOPRZGB-UHFFFAOYSA-N
XLogP2.03
TPSA131.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[[1-[[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]azetidin-3-yl]methyl]pyrrole-2,5-dione with MolForge

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Related Compounds

1-[2-[2-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]pyrrole-2,5-dione
CID 168839085
2-[4-[2-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]ethyl]phenyl]ethanol
CID 148904741
7-N-butyl-2-[[2-methoxy-4-(4-methylsulfonylbutyl)phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 153163988
7-N-butyl-2-[(3-methoxy-4-pyridinyl)methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839312
2-[[4-(aminomethyl)-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839247
7-N-butyl-2-[(4-methoxy-3-pyridinyl)methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839228
7-N-butyl-2-[[4-(chloromethyl)-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839086
7-N-(1-aminobutyl)-2-[[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 146331882
2-[[4-[(2S)-2-aminopropyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839333
2-[(1-amino-2,3-dihydro-1H-inden-5-yl)methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839295
7-N-butyl-1-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 146328513
2-[[4-[(4-aminobutylamino)methyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 172601409

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]azetidin-3-yl]methyl]pyrrole-2,5-dione?
The IUPAC name of 1-[[1-[[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]azetidin-3-yl]methyl]pyrrole-2,5-dione (CID 168839235) is 1-[[1-[[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]azetidin-3-yl]methyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[[1-[[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]azetidin-3-yl]methyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[[1-[[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]azetidin-3-yl]methyl]pyrrole-2,5-dione is CCCCNc1nc(N)nc2cn(Cc3ccc(CN4CC(CN5C(=O)C=CC5=O)C4)cc3OC)nc12.
What is the InChIKey of 1-[[1-[[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]azetidin-3-yl]methyl]pyrrole-2,5-dione?
The InChIKey is SRZJSBIVOPRZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O3/c1-3-4-9-28-25-24-20(29-26(27)30-25)16-33(31-24)15-19-6-5-17(10-21(19)37-2)11-32-12-18(13-32)14-34-22(35)7-8-23(34)36/h5-8,10,16,18H,3-4,9,11-15H2,1-2H3,(H3,27,28,29,30).
What are the key properties of 1-[[1-[[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]azetidin-3-yl]methyl]pyrrole-2,5-dione?
1-[[1-[[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]azetidin-3-yl]methyl]pyrrole-2,5-dione has a molecular weight of 504.60 g/mol, XLogP of 2.03, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]azetidin-3-yl]methyl]pyrrole-2,5-dione is sourced from PubChem (CID 168839235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).