benzyl 4-[3-[7-amino-6-(4-aminophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]piperazine-1-carboxylate

C30H29N7O2 — CID 59176707

IUPACbenzyl 4-[3-[7-amino-6-(4-aminophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]piperazine-1-carboxylate
SMILESNc1ccc(-c2cnc3c(-c4cccc(N5CCN(C(=O)OCc6ccccc6)CC5)c4)cnn3c2N)cc1
InChIInChI=1S/C30H29N7O2/c31-24-11-9-22(10-12-24)26-18-33-29-27(19-34-37(29)28(26)32)23-7-4-8-25(17-23)35-13-15-36(16-14-35)30(38)39-20-21-5-2-1-3-6-21/h1-12,17-19H,13-16,20,31-32H2
InChIKeyMWIUOUCDFFIYJJ-UHFFFAOYSA-N
MW519.61 g/mol
LogP4.69
Rot. Bonds5

About benzyl 4-[3-[7-amino-6-(4-aminophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]piperazine-1-carboxylate

benzyl 4-[3-[7-amino-6-(4-aminophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]piperazine-1-carboxylate (PubChem CID 59176707) has the molecular formula C30H29N7O2 and a molecular weight of 519.61 g/mol. Its IUPAC name is benzyl 4-[3-[7-amino-6-(4-aminophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-[7-amino-6-(4-aminophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]piperazine-1-carboxylate
PubChem CID59176707
Molecular FormulaC30H29N7O2
Molecular Weight519.61 g/mol
Exact Mass519.24
IUPAC Namebenzyl 4-[3-[7-amino-6-(4-aminophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]piperazine-1-carboxylate
SMILESNc1ccc(-c2cnc3c(-c4cccc(N5CCN(C(=O)OCc6ccccc6)CC5)c4)cnn3c2N)cc1
InChIInChI=1S/C30H29N7O2/c31-24-11-9-22(10-12-24)26-18-33-29-27(19-34-37(29)28(26)32)23-7-4-8-25(17-23)35-13-15-36(16-14-35)30(38)39-20-21-5-2-1-3-6-21/h1-12,17-19H,13-16,20,31-32H2
InChIKeyMWIUOUCDFFIYJJ-UHFFFAOYSA-N
XLogP4.69
TPSA115.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-[7-(methylamino)-6-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]piperazin-1-yl]ethanone
CID 143649558
[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
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
pyridin-4-ylmethyl 4-phenylpiperazine-1-carboxylate
CID 44511304
tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine-1-carboxylate
CID 167463630
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
benzyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate
CID 133397558
benzyl 4-[4-(2-aminoethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 164518045
benzyl aziridine-1-carboxylate;silane
CID 158496499
4-[7-amino-3-[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenol
CID 11604402
benzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate
CID 24938727
benzyl 4-(7-chloro-1,8-naphthyridin-3-yl)piperazine-1-carboxylate
CID 168978371

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-[7-amino-6-(4-aminophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[3-[7-amino-6-(4-aminophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]piperazine-1-carboxylate (CID 59176707) is benzyl 4-[3-[7-amino-6-(4-aminophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-[7-amino-6-(4-aminophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-[7-amino-6-(4-aminophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]piperazine-1-carboxylate is Nc1ccc(-c2cnc3c(-c4cccc(N5CCN(C(=O)OCc6ccccc6)CC5)c4)cnn3c2N)cc1.
What is the InChIKey of benzyl 4-[3-[7-amino-6-(4-aminophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is MWIUOUCDFFIYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O2/c31-24-11-9-22(10-12-24)26-18-33-29-27(19-34-37(29)28(26)32)23-7-4-8-25(17-23)35-13-15-36(16-14-35)30(38)39-20-21-5-2-1-3-6-21/h1-12,17-19H,13-16,20,31-32H2.
What are the key properties of benzyl 4-[3-[7-amino-6-(4-aminophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]piperazine-1-carboxylate?
benzyl 4-[3-[7-amino-6-(4-aminophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 519.61 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-[7-amino-6-(4-aminophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 59176707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).