1-[2-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]phenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione

C27H34N8O3 — CID 162353730

IUPAC1-[2-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]phenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione
SMILESCCCCOc1nc(N)c2n[nH]c(Cc3ccc(CN4CCN(CCN5C(=O)C=CC5=O)CC4)cc3)c2n1
InChIInChI=1S/C27H34N8O3/c1-2-3-16-38-27-29-24-21(31-32-25(24)26(28)30-27)17-19-4-6-20(7-5-19)18-34-12-10-33(11-13-34)14-15-35-22(36)8-9-23(35)37/h4-9H,2-3,10-18H2,1H3,(H,31,32)(H2,28,29,30)
InChIKeyHKCKYVCZAJAIIV-UHFFFAOYSA-N
MW518.62 g/mol
LogP1.75
Rot. Bonds11

About 1-[2-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]phenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione

1-[2-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]phenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione (PubChem CID 162353730) has the molecular formula C27H34N8O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is 1-[2-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]phenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]phenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione
PubChem CID162353730
Molecular FormulaC27H34N8O3
Molecular Weight518.62 g/mol
Exact Mass518.28
IUPAC Name1-[2-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]phenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione
SMILESCCCCOc1nc(N)c2n[nH]c(Cc3ccc(CN4CCN(CCN5C(=O)C=CC5=O)CC4)cc3)c2n1
InChIInChI=1S/C27H34N8O3/c1-2-3-16-38-27-29-24-21(31-32-25(24)26(28)30-27)17-19-4-6-20(7-5-19)18-34-12-10-33(11-13-34)14-15-35-22(36)8-9-23(35)37/h4-9H,2-3,10-18H2,1H3,(H,31,32)(H2,28,29,30)
InChIKeyHKCKYVCZAJAIIV-UHFFFAOYSA-N
XLogP1.75
TPSA133.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[2-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]phenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione with MolForge

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Related Compounds

5-butoxy-3-[[4-[(cyclopropylamino)methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 162353695
5-butoxy-3-[[2-methoxy-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 162353727
(2S)-1-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-2-cyclopropyl-2-hydroxyethanone
CID 162353687
4-amino-2-butoxy-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile;hydrochloride
CID 130447070
2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid
CID 130194496
[7-amino-5-butoxy-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidin-1-yl] formate
CID 175594964
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one
CID 134382172
4-amino-2-butoxy-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;1-methylpyrrolidine;pentane
CID 144997159
2-butoxy-7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 118900052
2-butoxy-7-[[4-(piperazin-1-ylmethyl)phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 155046314
(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanol
CID 137472287

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]phenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione?
The IUPAC name of 1-[2-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]phenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione (CID 162353730) is 1-[2-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]phenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]phenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[2-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]phenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione is CCCCOc1nc(N)c2n[nH]c(Cc3ccc(CN4CCN(CCN5C(=O)C=CC5=O)CC4)cc3)c2n1.
What is the InChIKey of 1-[2-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]phenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione?
The InChIKey is HKCKYVCZAJAIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O3/c1-2-3-16-38-27-29-24-21(31-32-25(24)26(28)30-27)17-19-4-6-20(7-5-19)18-34-12-10-33(11-13-34)14-15-35-22(36)8-9-23(35)37/h4-9H,2-3,10-18H2,1H3,(H,31,32)(H2,28,29,30).
What are the key properties of 1-[2-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]phenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione?
1-[2-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]phenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione has a molecular weight of 518.62 g/mol, XLogP of 1.75, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[4-[(7-amino-5-butoxy-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]phenyl]methyl]piperazin-1-yl]ethyl]pyrrole-2,5-dione is sourced from PubChem (CID 162353730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).