N-[[4-[4-amino-1-(2-hydroxypropyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide

C23H24N6O3 — CID 126717983

IUPACN-[[4-[4-amino-1-(2-hydroxypropyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCc1ccc(-c2nn(CC(C)O)c3ncnc(N)c23)cc1
InChIInChI=1S/C23H24N6O3/c1-14(30)12-29-22-19(21(24)26-13-27-22)20(28-29)16-9-7-15(8-10-16)11-25-23(31)17-5-3-4-6-18(17)32-2/h3-10,13-14,30H,11-12H2,1-2H3,(H,25,31)(H2,24,26,27)
InChIKeyXEMAVKONWQSXRA-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.39
Rot. Bonds7

About N-[[4-[4-amino-1-(2-hydroxypropyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide

N-[[4-[4-amino-1-(2-hydroxypropyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide (PubChem CID 126717983) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is N-[[4-[4-amino-1-(2-hydroxypropyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-[4-amino-1-(2-hydroxypropyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
PubChem CID126717983
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC NameN-[[4-[4-amino-1-(2-hydroxypropyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCc1ccc(-c2nn(CC(C)O)c3ncnc(N)c23)cc1
InChIInChI=1S/C23H24N6O3/c1-14(30)12-29-22-19(21(24)26-13-27-22)20(28-29)16-9-7-15(8-10-16)11-25-23(31)17-5-3-4-6-18(17)32-2/h3-10,13-14,30H,11-12H2,1-2H3,(H,25,31)(H2,24,26,27)
InChIKeyXEMAVKONWQSXRA-UHFFFAOYSA-N
XLogP2.39
TPSA128.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-(2-hydroxypropyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide?
The IUPAC name of N-[[4-[4-amino-1-(2-hydroxypropyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide (CID 126717983) is N-[[4-[4-amino-1-(2-hydroxypropyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide.
What is the SMILES notation for N-[[4-[4-amino-1-(2-hydroxypropyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide?
The canonical SMILES for N-[[4-[4-amino-1-(2-hydroxypropyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCc1ccc(-c2nn(CC(C)O)c3ncnc(N)c23)cc1.
What is the InChIKey of N-[[4-[4-amino-1-(2-hydroxypropyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide?
The InChIKey is XEMAVKONWQSXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-14(30)12-29-22-19(21(24)26-13-27-22)20(28-29)16-9-7-15(8-10-16)11-25-23(31)17-5-3-4-6-18(17)32-2/h3-10,13-14,30H,11-12H2,1-2H3,(H,25,31)(H2,24,26,27).
What are the key properties of N-[[4-[4-amino-1-(2-hydroxypropyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide?
N-[[4-[4-amino-1-(2-hydroxypropyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide has a molecular weight of 432.48 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-amino-1-(2-hydroxypropyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 126717983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).