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

C25H26N6O3 — CID 126717852

IUPACN-[[4-[4-amino-1-(oxan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCc1ccc(-c2nn(C3CCCOC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C25H26N6O3/c1-33-20-7-3-2-6-19(20)25(32)27-13-16-8-10-17(11-9-16)22-21-23(26)28-15-29-24(21)31(30-22)18-5-4-12-34-14-18/h2-3,6-11,15,18H,4-5,12-14H2,1H3,(H,27,32)(H2,26,28,29)
InChIKeyAIEKFOIDSJRXNN-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.37
Rot. Bonds6

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

N-[[4-[4-amino-1-(oxan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide (PubChem CID 126717852) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is N-[[4-[4-amino-1-(oxan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-[4-amino-1-(oxan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
PubChem CID126717852
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC NameN-[[4-[4-amino-1-(oxan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCc1ccc(-c2nn(C3CCCOC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C25H26N6O3/c1-33-20-7-3-2-6-19(20)25(32)27-13-16-8-10-17(11-9-16)22-21-23(26)28-15-29-24(21)31(30-22)18-5-4-12-34-14-18/h2-3,6-11,15,18H,4-5,12-14H2,1H3,(H,27,32)(H2,26,28,29)
InChIKeyAIEKFOIDSJRXNN-UHFFFAOYSA-N
XLogP3.37
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-(oxan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide?
The IUPAC name of N-[[4-[4-amino-1-(oxan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide (CID 126717852) is N-[[4-[4-amino-1-(oxan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide.
What is the SMILES notation for N-[[4-[4-amino-1-(oxan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide?
The canonical SMILES for N-[[4-[4-amino-1-(oxan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCc1ccc(-c2nn(C3CCCOC3)c3ncnc(N)c23)cc1.
What is the InChIKey of N-[[4-[4-amino-1-(oxan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide?
The InChIKey is AIEKFOIDSJRXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-33-20-7-3-2-6-19(20)25(32)27-13-16-8-10-17(11-9-16)22-21-23(26)28-15-29-24(21)31(30-22)18-5-4-12-34-14-18/h2-3,6-11,15,18H,4-5,12-14H2,1H3,(H,27,32)(H2,26,28,29).
What are the key properties of N-[[4-[4-amino-1-(oxan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide?
N-[[4-[4-amino-1-(oxan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide has a molecular weight of 458.52 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-amino-1-(oxan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 126717852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).