N-[2-[4-(4-benzylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide

C23H26N8O2 — CID 27478847

IUPACN-[2-[4-(4-benzylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)NCCn2ncc3c(N4CCN(Cc5ccccc5)CC4)ncnc32)no1
InChIInChI=1S/C23H26N8O2/c1-17-13-20(28-33-17)23(32)24-7-8-31-22-19(14-27-31)21(25-16-26-22)30-11-9-29(10-12-30)15-18-5-3-2-4-6-18/h2-6,13-14,16H,7-12,15H2,1H3,(H,24,32)
InChIKeyVKRSKJMKBNGLFQ-UHFFFAOYSA-N
MW446.52 g/mol
LogP1.87
Rot. Bonds7

About N-[2-[4-(4-benzylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide

N-[2-[4-(4-benzylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 27478847) has the molecular formula C23H26N8O2 and a molecular weight of 446.52 g/mol. Its IUPAC name is N-[2-[4-(4-benzylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(4-benzylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID27478847
Molecular FormulaC23H26N8O2
Molecular Weight446.52 g/mol
Exact Mass446.22
IUPAC NameN-[2-[4-(4-benzylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)NCCn2ncc3c(N4CCN(Cc5ccccc5)CC4)ncnc32)no1
InChIInChI=1S/C23H26N8O2/c1-17-13-20(28-33-17)23(32)24-7-8-31-22-19(14-27-31)21(25-16-26-22)30-11-9-29(10-12-30)15-18-5-3-2-4-6-18/h2-6,13-14,16H,7-12,15H2,1H3,(H,24,32)
InChIKeyVKRSKJMKBNGLFQ-UHFFFAOYSA-N
XLogP1.87
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-benzylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[2-[4-(4-benzylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 27478847) is N-[2-[4-(4-benzylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[2-[4-(4-benzylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[2-[4-(4-benzylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)NCCn2ncc3c(N4CCN(Cc5ccccc5)CC4)ncnc32)no1.
What is the InChIKey of N-[2-[4-(4-benzylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is VKRSKJMKBNGLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O2/c1-17-13-20(28-33-17)23(32)24-7-8-31-22-19(14-27-31)21(25-16-26-22)30-11-9-29(10-12-30)15-18-5-3-2-4-6-18/h2-6,13-14,16H,7-12,15H2,1H3,(H,24,32).
What are the key properties of N-[2-[4-(4-benzylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[2-[4-(4-benzylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 446.52 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-benzylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 27478847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).