4-[4-[7-amino-3-[3-(4-ethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]butyl carbamate

C29H35N7O2 — CID 151414123

IUPAC4-[4-[7-amino-3-[3-(4-ethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]butyl carbamate
SMILESCCN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(CCCCOC(N)=O)cc5)cnc34)c2)CC1
InChIInChI=1S/C29H35N7O2/c1-2-34-13-15-35(16-14-34)24-8-5-7-23(18-24)26-20-33-36-27(30)25(19-32-28(26)36)22-11-9-21(10-12-22)6-3-4-17-38-29(31)37/h5,7-12,18-20H,2-4,6,13-17,30H2,1H3,(H2,31,37)
InChIKeyOZDHGRSZLMYJSH-UHFFFAOYSA-N
MW513.65 g/mol
LogP4.21
Rot. Bonds9

About 4-[4-[7-amino-3-[3-(4-ethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]butyl carbamate

4-[4-[7-amino-3-[3-(4-ethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]butyl carbamate (PubChem CID 151414123) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 4-[4-[7-amino-3-[3-(4-ethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]butyl carbamate.

Molecular Properties

Compound Name4-[4-[7-amino-3-[3-(4-ethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]butyl carbamate
PubChem CID151414123
Molecular FormulaC29H35N7O2
Molecular Weight513.65 g/mol
Exact Mass513.29
IUPAC Name4-[4-[7-amino-3-[3-(4-ethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]butyl carbamate
SMILESCCN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(CCCCOC(N)=O)cc5)cnc34)c2)CC1
InChIInChI=1S/C29H35N7O2/c1-2-34-13-15-35(16-14-34)24-8-5-7-23(18-24)26-20-33-36-27(30)25(19-32-28(26)36)22-11-9-21(10-12-22)6-3-4-17-38-29(31)37/h5,7-12,18-20H,2-4,6,13-17,30H2,1H3,(H2,31,37)
InChIKeyOZDHGRSZLMYJSH-UHFFFAOYSA-N
XLogP4.21
TPSA115.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-[7-amino-3-[3-(4-ethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]butyl carbamate with MolForge

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Related Compounds

benzyl 4-[3-[7-amino-6-(4-aminophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]piperazine-1-carboxylate
CID 59176707
6-(4-aminophenyl)-3-[3,5-bis(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 68705646
1-[4-[3-[7-(methylamino)-6-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]piperazin-1-yl]ethanone
CID 143649558
4-[7-amino-3-[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenol
CID 11604402
3-[7-amino-3-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenol
CID 11568173
[3-[7-amino-3-[3-(4-benzyl-4-methylpiperazin-4-ium-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-(2-chlorophenyl)sulfonylazanide
CID 24856582
2-[4-[3-[7-amino-6-(3,4-difluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]phenyl]piperazin-1-yl]ethanol
CID 11669878
7-(4-ethylpiperazin-1-yl)-5-methyl-3-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine
CID 4903337
2-methylpropyl N-[4-(7-amino-3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]carbamate
CID 141199935
6-[3-methoxy-4-(methylamino)phenyl]-N-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 143649548
6-(3,4-difluorophenyl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 11697777
3-[4-(dimethylamino)phenyl]-6-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 174501483

Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-amino-3-[3-(4-ethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]butyl carbamate?
The IUPAC name of 4-[4-[7-amino-3-[3-(4-ethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]butyl carbamate (CID 151414123) is 4-[4-[7-amino-3-[3-(4-ethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]butyl carbamate.
What is the SMILES notation for 4-[4-[7-amino-3-[3-(4-ethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]butyl carbamate?
The canonical SMILES for 4-[4-[7-amino-3-[3-(4-ethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]butyl carbamate is CCN1CCN(c2cccc(-c3cnn4c(N)c(-c5ccc(CCCCOC(N)=O)cc5)cnc34)c2)CC1.
What is the InChIKey of 4-[4-[7-amino-3-[3-(4-ethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]butyl carbamate?
The InChIKey is OZDHGRSZLMYJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-2-34-13-15-35(16-14-34)24-8-5-7-23(18-24)26-20-33-36-27(30)25(19-32-28(26)36)22-11-9-21(10-12-22)6-3-4-17-38-29(31)37/h5,7-12,18-20H,2-4,6,13-17,30H2,1H3,(H2,31,37).
What are the key properties of 4-[4-[7-amino-3-[3-(4-ethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]butyl carbamate?
4-[4-[7-amino-3-[3-(4-ethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]butyl carbamate has a molecular weight of 513.65 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[7-amino-3-[3-(4-ethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]butyl carbamate is sourced from PubChem (CID 151414123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).