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

C26H28N6O3 — CID 126717848

IUPACN-[[4-[4-amino-1-(3-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCc1ccc(-c2nn(C3CCCC(O)C3)c3ncnc(N)c23)cc1
InChIInChI=1S/C26H28N6O3/c1-35-21-8-3-2-7-20(21)26(34)28-14-16-9-11-17(12-10-16)23-22-24(27)29-15-30-25(22)32(31-23)18-5-4-6-19(33)13-18/h2-3,7-12,15,18-19,33H,4-6,13-14H2,1H3,(H,28,34)(H2,27,29,30)
InChIKeyCEDHECFLEQREKN-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.49
Rot. Bonds6

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

N-[[4-[4-amino-1-(3-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide (PubChem CID 126717848) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[[4-[4-amino-1-(3-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-[4-amino-1-(3-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
PubChem CID126717848
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC NameN-[[4-[4-amino-1-(3-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCc1ccc(-c2nn(C3CCCC(O)C3)c3ncnc(N)c23)cc1
InChIInChI=1S/C26H28N6O3/c1-35-21-8-3-2-7-20(21)26(34)28-14-16-9-11-17(12-10-16)23-22-24(27)29-15-30-25(22)32(31-23)18-5-4-6-19(33)13-18/h2-3,7-12,15,18-19,33H,4-6,13-14H2,1H3,(H,28,34)(H2,27,29,30)
InChIKeyCEDHECFLEQREKN-UHFFFAOYSA-N
XLogP3.49
TPSA128.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.49
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-(3-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide?
The IUPAC name of N-[[4-[4-amino-1-(3-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide (CID 126717848) is N-[[4-[4-amino-1-(3-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide.
What is the SMILES notation for N-[[4-[4-amino-1-(3-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide?
The canonical SMILES for N-[[4-[4-amino-1-(3-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCc1ccc(-c2nn(C3CCCC(O)C3)c3ncnc(N)c23)cc1.
What is the InChIKey of N-[[4-[4-amino-1-(3-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide?
The InChIKey is CEDHECFLEQREKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-35-21-8-3-2-7-20(21)26(34)28-14-16-9-11-17(12-10-16)23-22-24(27)29-15-30-25(22)32(31-23)18-5-4-6-19(33)13-18/h2-3,7-12,15,18-19,33H,4-6,13-14H2,1H3,(H,28,34)(H2,27,29,30).
What are the key properties of N-[[4-[4-amino-1-(3-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide?
N-[[4-[4-amino-1-(3-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide has a molecular weight of 472.55 g/mol, XLogP of 3.49, 6 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-(3-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 126717848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).