N-benzyl-3-(1-benzylpyrazol-4-yl)-N-(1,3-dioxol-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine

C27H24N6O2 — CID 69108041

IUPACN-benzyl-3-(1-benzylpyrazol-4-yl)-N-(1,3-dioxol-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESC1=C(CN(Cc2ccccc2)c2ccn3ncc(-c4cnn(Cc5ccccc5)c4)c3n2)OCO1
InChIInChI=1S/C27H24N6O2/c1-3-7-21(8-4-1)15-31(18-24-19-34-20-35-24)26-11-12-33-27(30-26)25(14-29-33)23-13-28-32(17-23)16-22-9-5-2-6-10-22/h1-14,17,19H,15-16,18,20H2
InChIKeyNJMXZZLXOYVFLF-UHFFFAOYSA-N
MW464.53 g/mol
LogP4.49
Rot. Bonds8

About N-benzyl-3-(1-benzylpyrazol-4-yl)-N-(1,3-dioxol-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine

N-benzyl-3-(1-benzylpyrazol-4-yl)-N-(1,3-dioxol-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 69108041) has the molecular formula C27H24N6O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is N-benzyl-3-(1-benzylpyrazol-4-yl)-N-(1,3-dioxol-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound NameN-benzyl-3-(1-benzylpyrazol-4-yl)-N-(1,3-dioxol-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine
PubChem CID69108041
Molecular FormulaC27H24N6O2
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC NameN-benzyl-3-(1-benzylpyrazol-4-yl)-N-(1,3-dioxol-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESC1=C(CN(Cc2ccccc2)c2ccn3ncc(-c4cnn(Cc5ccccc5)c4)c3n2)OCO1
InChIInChI=1S/C27H24N6O2/c1-3-7-21(8-4-1)15-31(18-24-19-34-20-35-24)26-11-12-33-27(30-26)25(14-29-33)23-13-28-32(17-23)16-22-9-5-2-6-10-22/h1-14,17,19H,15-16,18,20H2
InChIKeyNJMXZZLXOYVFLF-UHFFFAOYSA-N
XLogP4.49
TPSA69.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(1-benzylpyrazol-4-yl)-N-(1,3-dioxol-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine?
The IUPAC name of N-benzyl-3-(1-benzylpyrazol-4-yl)-N-(1,3-dioxol-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine (CID 69108041) is N-benzyl-3-(1-benzylpyrazol-4-yl)-N-(1,3-dioxol-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine.
What is the SMILES notation for N-benzyl-3-(1-benzylpyrazol-4-yl)-N-(1,3-dioxol-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine?
The canonical SMILES for N-benzyl-3-(1-benzylpyrazol-4-yl)-N-(1,3-dioxol-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine is C1=C(CN(Cc2ccccc2)c2ccn3ncc(-c4cnn(Cc5ccccc5)c4)c3n2)OCO1.
What is the InChIKey of N-benzyl-3-(1-benzylpyrazol-4-yl)-N-(1,3-dioxol-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is NJMXZZLXOYVFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2/c1-3-7-21(8-4-1)15-31(18-24-19-34-20-35-24)26-11-12-33-27(30-26)25(14-29-33)23-13-28-32(17-23)16-22-9-5-2-6-10-22/h1-14,17,19H,15-16,18,20H2.
What are the key properties of N-benzyl-3-(1-benzylpyrazol-4-yl)-N-(1,3-dioxol-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine?
N-benzyl-3-(1-benzylpyrazol-4-yl)-N-(1,3-dioxol-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 464.53 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(1-benzylpyrazol-4-yl)-N-(1,3-dioxol-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 69108041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).