N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]adamantane-1-carboxamide

C21H25N7O2 — CID 75119354

IUPACN-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]adamantane-1-carboxamide
SMILESCc1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)n(C2=NC(=O)C3C=NN(C)C3=N2)n1
InChIInChI=1S/C21H25N7O2/c1-11-3-16(23-19(30)21-7-12-4-13(8-21)6-14(5-12)9-21)28(26-11)20-24-17-15(18(29)25-20)10-22-27(17)2/h3,10,12-15H,4-9H2,1-2H3,(H,23,30)
InChIKeyKWVXNGZPQBTBPH-UHFFFAOYSA-N
MW407.48 g/mol
LogP2.04
Rot. Bonds2

About N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]adamantane-1-carboxamide

N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]adamantane-1-carboxamide (PubChem CID 75119354) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]adamantane-1-carboxamide
PubChem CID75119354
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC NameN-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]adamantane-1-carboxamide
SMILESCc1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)n(C2=NC(=O)C3C=NN(C)C3=N2)n1
InChIInChI=1S/C21H25N7O2/c1-11-3-16(23-19(30)21-7-12-4-13(8-21)6-14(5-12)9-21)28(26-11)20-24-17-15(18(29)25-20)10-22-27(17)2/h3,10,12-15H,4-9H2,1-2H3,(H,23,30)
InChIKeyKWVXNGZPQBTBPH-UHFFFAOYSA-N
XLogP2.04
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-adamantyl)-2-methyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 71683078
N-(5-methyl-1H-pyrazol-3-yl)adamantane-1-carboxamide
CID 3921645
2-[5-(1-adamantylmethylamino)-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one
CID 169018053
(3r,5r,7r)-N-(3-methyl-1-(6-oxo-4-propyl-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-5-yl)adamantane-1-carboxamide
CID 135753194
N-[5-Methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]adamantane-1-carboxamide
CID 135551805
(3r,5r,7r)-N-(3-methyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-5-yl)adamantane-1-carboxamide
CID 135752905
(3r,5r,7r)-N-(1-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl)adamantane-1-carboxamide
CID 135753044
N-[3-cyclopropyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-5-yl]adamantane-1-carboxamide
CID 135891988
2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-N-(1,3-dimethyl-1H-pyrazol-5-yl)acetamide
CID 17420309
n-[1-(4,5-Dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-methyl-1h-pyrazol-5-yl]adamantane-1-carboxamide
CID 135551483
N-[1-(5-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl]adamantane-1-carboxamide
CID 135551638
(3r,5r,7r)-N-(3-cyclopropyl-1-(4-isopropyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-5-yl)adamantane-1-carboxamide
CID 135892084

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]adamantane-1-carboxamide?
The IUPAC name of N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]adamantane-1-carboxamide (CID 75119354) is N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]adamantane-1-carboxamide is Cc1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)n(C2=NC(=O)C3C=NN(C)C3=N2)n1.
What is the InChIKey of N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]adamantane-1-carboxamide?
The InChIKey is KWVXNGZPQBTBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2/c1-11-3-16(23-19(30)21-7-12-4-13(8-21)6-14(5-12)9-21)28(26-11)20-24-17-15(18(29)25-20)10-22-27(17)2/h3,10,12-15H,4-9H2,1-2H3,(H,23,30).
What are the key properties of N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]adamantane-1-carboxamide?
N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]adamantane-1-carboxamide has a molecular weight of 407.48 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]adamantane-1-carboxamide is sourced from PubChem (CID 75119354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).