(5-tert-butyl-1H-pyrazol-3-yl)-[2-(pyrimidin-4-ylamino)-6-azaspiro[3.4]octan-6-yl]methanone

C19H26N6O — CID 110139292

IUPAC(5-tert-butyl-1H-pyrazol-3-yl)-[2-(pyrimidin-4-ylamino)-6-azaspiro[3.4]octan-6-yl]methanone
SMILESCC(C)(C)c1cc(C(=O)N2CCC3(CC(Nc4ccncn4)C3)C2)n[nH]1
InChIInChI=1S/C19H26N6O/c1-18(2,3)15-8-14(23-24-15)17(26)25-7-5-19(11-25)9-13(10-19)22-16-4-6-20-12-21-16/h4,6,8,12-13H,5,7,9-11H2,1-3H3,(H,23,24)(H,20,21,22)
InChIKeyQXHKHHVJBNNIMP-UHFFFAOYSA-N
MW354.46 g/mol
LogP2.60
Rot. Bonds3

About (5-tert-butyl-1H-pyrazol-3-yl)-[2-(pyrimidin-4-ylamino)-6-azaspiro[3.4]octan-6-yl]methanone

(5-tert-butyl-1H-pyrazol-3-yl)-[2-(pyrimidin-4-ylamino)-6-azaspiro[3.4]octan-6-yl]methanone (PubChem CID 110139292) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is (5-tert-butyl-1H-pyrazol-3-yl)-[2-(pyrimidin-4-ylamino)-6-azaspiro[3.4]octan-6-yl]methanone.

Molecular Properties

Compound Name(5-tert-butyl-1H-pyrazol-3-yl)-[2-(pyrimidin-4-ylamino)-6-azaspiro[3.4]octan-6-yl]methanone
PubChem CID110139292
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name(5-tert-butyl-1H-pyrazol-3-yl)-[2-(pyrimidin-4-ylamino)-6-azaspiro[3.4]octan-6-yl]methanone
SMILESCC(C)(C)c1cc(C(=O)N2CCC3(CC(Nc4ccncn4)C3)C2)n[nH]1
InChIInChI=1S/C19H26N6O/c1-18(2,3)15-8-14(23-24-15)17(26)25-7-5-19(11-25)9-13(10-19)22-16-4-6-20-12-21-16/h4,6,8,12-13H,5,7,9-11H2,1-3H3,(H,23,24)(H,20,21,22)
InChIKeyQXHKHHVJBNNIMP-UHFFFAOYSA-N
XLogP2.60
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

US10022354, Example 36
CID 121279659
3-propan-2-yl-5-[[(1S,2R)-2-(pyrimidin-2-ylamino)cyclohexyl]methyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
CID 135896326
US10022354, Example 197
CID 121279738
N-methyl-6-[(5-methyl-1H-pyrazol-1-yl)acetyl]-4-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine
CID 72870385
5-cyclopropyl-N-{2-methyl-5H,6H,7H,8H-imidazo[1,2-a]pyridin-6-yl}-1H-pyrazole-3-carboxamide
CID 72149667
US10022354, Example 100
CID 121279607
(5-methyl-1H-pyrazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 20906482
3-ethyl-4-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 45929830
[3-(2-methylimidazol-1-yl)piperidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
CID 53616138
2,4-dimethyl-N-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]pyrimidine-5-carboxamide
CID 56722336
[5-(2-methylpropyl)-1H-pyrazol-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 56788402
3-isopropyl-1-methyl-N-{[1-(2-pyrimidinyl)-3-piperidinyl]methyl}-1H-pyrazole-5-carboxamide
CID 70713542

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-1H-pyrazol-3-yl)-[2-(pyrimidin-4-ylamino)-6-azaspiro[3.4]octan-6-yl]methanone?
The IUPAC name of (5-tert-butyl-1H-pyrazol-3-yl)-[2-(pyrimidin-4-ylamino)-6-azaspiro[3.4]octan-6-yl]methanone (CID 110139292) is (5-tert-butyl-1H-pyrazol-3-yl)-[2-(pyrimidin-4-ylamino)-6-azaspiro[3.4]octan-6-yl]methanone.
What is the SMILES notation for (5-tert-butyl-1H-pyrazol-3-yl)-[2-(pyrimidin-4-ylamino)-6-azaspiro[3.4]octan-6-yl]methanone?
The canonical SMILES for (5-tert-butyl-1H-pyrazol-3-yl)-[2-(pyrimidin-4-ylamino)-6-azaspiro[3.4]octan-6-yl]methanone is CC(C)(C)c1cc(C(=O)N2CCC3(CC(Nc4ccncn4)C3)C2)n[nH]1.
What is the InChIKey of (5-tert-butyl-1H-pyrazol-3-yl)-[2-(pyrimidin-4-ylamino)-6-azaspiro[3.4]octan-6-yl]methanone?
The InChIKey is QXHKHHVJBNNIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O/c1-18(2,3)15-8-14(23-24-15)17(26)25-7-5-19(11-25)9-13(10-19)22-16-4-6-20-12-21-16/h4,6,8,12-13H,5,7,9-11H2,1-3H3,(H,23,24)(H,20,21,22).
What are the key properties of (5-tert-butyl-1H-pyrazol-3-yl)-[2-(pyrimidin-4-ylamino)-6-azaspiro[3.4]octan-6-yl]methanone?
(5-tert-butyl-1H-pyrazol-3-yl)-[2-(pyrimidin-4-ylamino)-6-azaspiro[3.4]octan-6-yl]methanone has a molecular weight of 354.46 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-1H-pyrazol-3-yl)-[2-(pyrimidin-4-ylamino)-6-azaspiro[3.4]octan-6-yl]methanone is sourced from PubChem (CID 110139292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).