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

C28H35N9O3 — CID 168839085

IUPAC1-[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
SMILESCCCCNc1nc(N)nc2cn(Cc3ccc(N4CC5(CN(CCN6C(=O)C=CC6=O)C5)C4)cc3OC)nc12
InChIInChI=1S/C28H35N9O3/c1-3-4-9-30-26-25-21(31-27(29)32-26)14-36(33-25)13-19-5-6-20(12-22(19)40-2)35-17-28(18-35)15-34(16-28)10-11-37-23(38)7-8-24(37)39/h5-8,12,14H,3-4,9-11,13,15-18H2,1-2H3,(H3,29,30,31,32)
InChIKeyNXLCIOAGXKPMSO-UHFFFAOYSA-N
MW545.65 g/mol
LogP1.72
Rot. Bonds11

About 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

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 (PubChem CID 168839085) has the molecular formula C28H35N9O3 and a molecular weight of 545.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID168839085
Molecular FormulaC28H35N9O3
Molecular Weight545.65 g/mol
Exact Mass545.29
IUPAC Name1-[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
SMILESCCCCNc1nc(N)nc2cn(Cc3ccc(N4CC5(CN(CCN6C(=O)C=CC6=O)C5)C4)cc3OC)nc12
InChIInChI=1S/C28H35N9O3/c1-3-4-9-30-26-25-21(31-27(29)32-26)14-36(33-25)13-19-5-6-20(12-22(19)40-2)35-17-28(18-35)15-34(16-28)10-11-37-23(38)7-8-24(37)39/h5-8,12,14H,3-4,9-11,13,15-18H2,1-2H3,(H3,29,30,31,32)
InChIKeyNXLCIOAGXKPMSO-UHFFFAOYSA-N
XLogP1.72
TPSA134.74 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.65
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[(3-methoxy-4-pyridinyl)methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839312
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-[(4-methoxy-3-pyridinyl)methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839228
2-[[4-(aminomethyl)-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839247
2-[[6-(3-aminopropylamino)-3-methoxy-2-pyridinyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839114
7-N-butyl-2-[[4-(chloromethyl)-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839086
5-amino-1-[4-[4-[[5-azido-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperazin-1-yl]pentan-1-one
CID 172523130
2-[[4-[(2S)-2-aminopropyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839333
2-[[4-[(4-aminobutylamino)methyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 172601409
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCNc1nc(N)nc2cn(Cc3ccc(N4CC5(CN(CCN6C(=O)C=CC6=O)C5)C4)cc3OC)nc12.
What is the InChIKey of 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?
The InChIKey is NXLCIOAGXKPMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O3/c1-3-4-9-30-26-25-21(31-27(29)32-26)14-36(33-25)13-19-5-6-20(12-22(19)40-2)35-17-28(18-35)15-34(16-28)10-11-37-23(38)7-8-24(37)39/h5-8,12,14H,3-4,9-11,13,15-18H2,1-2H3,(H3,29,30,31,32).
What are the key properties of 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?
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 has a molecular weight of 545.65 g/mol, XLogP of 1.72, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168839085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).