(3S)-3-[3-(2-tert-butyl-7H-pyrrolo[2,3-b]pyrazin-6-yl)-1,2-oxazol-5-yl]-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]butan-1-one

C25H26N6O3 — CID 162088181

IUPAC(3S)-3-[3-(2-tert-butyl-7H-pyrrolo[2,3-b]pyrazin-6-yl)-1,2-oxazol-5-yl]-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]butan-1-one
SMILESC[C@@H](CC(=O)c1cc(C#CCCO)ncn1)c1cc(C2=Nc3ncc(C(C)(C)C)nc3C2)no1
InChIInChI=1S/C25H26N6O3/c1-15(9-21(33)19-10-16(27-14-28-19)7-5-6-8-32)22-12-18(31-34-22)17-11-20-24(30-17)26-13-23(29-20)25(2,3)4/h10,12-15,32H,6,8-9,11H2,1-4H3/t15-/m0/s1
InChIKeyZDGBMPBWDMVBFR-HNNXBMFYSA-N
MW458.52 g/mol
LogP3.34
Rot. Bonds6

About (3S)-3-[3-(2-tert-butyl-7H-pyrrolo[2,3-b]pyrazin-6-yl)-1,2-oxazol-5-yl]-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]butan-1-one

(3S)-3-[3-(2-tert-butyl-7H-pyrrolo[2,3-b]pyrazin-6-yl)-1,2-oxazol-5-yl]-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]butan-1-one (PubChem CID 162088181) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is (3S)-3-[3-(2-tert-butyl-7H-pyrrolo[2,3-b]pyrazin-6-yl)-1,2-oxazol-5-yl]-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]butan-1-one.

Molecular Properties

Compound Name(3S)-3-[3-(2-tert-butyl-7H-pyrrolo[2,3-b]pyrazin-6-yl)-1,2-oxazol-5-yl]-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]butan-1-one
PubChem CID162088181
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name(3S)-3-[3-(2-tert-butyl-7H-pyrrolo[2,3-b]pyrazin-6-yl)-1,2-oxazol-5-yl]-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]butan-1-one
SMILESC[C@@H](CC(=O)c1cc(C#CCCO)ncn1)c1cc(C2=Nc3ncc(C(C)(C)C)nc3C2)no1
InChIInChI=1S/C25H26N6O3/c1-15(9-21(33)19-10-16(27-14-28-19)7-5-6-8-32)22-12-18(31-34-22)17-11-20-24(30-17)26-13-23(29-20)25(2,3)4/h10,12-15,32H,6,8-9,11H2,1-4H3/t15-/m0/s1
InChIKeyZDGBMPBWDMVBFR-HNNXBMFYSA-N
XLogP3.34
TPSA127.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S)-3-[3-(2-tert-butyl-7H-pyrrolo[2,3-b]pyrazin-6-yl)-1,2-oxazol-5-yl]-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]butan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(3S)-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one
CID 157227121
3-[(2R)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide
CID 157151687
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
CID 161176027
(3R)-1-[5-chloro-6-(5-hydroxypent-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one
CID 147169915
(3S)-1-(6-aminopyrimidin-4-yl)-3-[3-[5-(1-methylcyclopropyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one
CID 158106458
N-(4-tert-butyl-5-methylpyrimidin-2-yl)-2-[1-[[6-(4-hydroxybut-1-ynyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 129090824
N-(6-tert-butylpyrimidin-4-yl)-2-[3-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one
CID 161493448
(3R)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one
CID 159788214
4-[6-[hydroxy-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]amino]methyl]pyrimidin-4-yl]but-3-yn-1-ol
CID 139564864
N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
CID 161476198
5-(4-hydroxybut-1-ynyl)-N-(4-methylphenyl)pyridine-2-carboxamide
CID 62960232
2-[4-(6-morpholin-4-ylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[3-(trifluoromethylsulfonyl)phenyl]-1,3-thiazole-5-carboxamide
CID 148670074

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(2-tert-butyl-7H-pyrrolo[2,3-b]pyrazin-6-yl)-1,2-oxazol-5-yl]-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]butan-1-one?
The IUPAC name of (3S)-3-[3-(2-tert-butyl-7H-pyrrolo[2,3-b]pyrazin-6-yl)-1,2-oxazol-5-yl]-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]butan-1-one (CID 162088181) is (3S)-3-[3-(2-tert-butyl-7H-pyrrolo[2,3-b]pyrazin-6-yl)-1,2-oxazol-5-yl]-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]butan-1-one.
What is the SMILES notation for (3S)-3-[3-(2-tert-butyl-7H-pyrrolo[2,3-b]pyrazin-6-yl)-1,2-oxazol-5-yl]-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]butan-1-one?
The canonical SMILES for (3S)-3-[3-(2-tert-butyl-7H-pyrrolo[2,3-b]pyrazin-6-yl)-1,2-oxazol-5-yl]-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]butan-1-one is C[C@@H](CC(=O)c1cc(C#CCCO)ncn1)c1cc(C2=Nc3ncc(C(C)(C)C)nc3C2)no1.
What is the InChIKey of (3S)-3-[3-(2-tert-butyl-7H-pyrrolo[2,3-b]pyrazin-6-yl)-1,2-oxazol-5-yl]-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]butan-1-one?
The InChIKey is ZDGBMPBWDMVBFR-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-15(9-21(33)19-10-16(27-14-28-19)7-5-6-8-32)22-12-18(31-34-22)17-11-20-24(30-17)26-13-23(29-20)25(2,3)4/h10,12-15,32H,6,8-9,11H2,1-4H3/t15-/m0/s1.
What are the key properties of (3S)-3-[3-(2-tert-butyl-7H-pyrrolo[2,3-b]pyrazin-6-yl)-1,2-oxazol-5-yl]-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]butan-1-one?
(3S)-3-[3-(2-tert-butyl-7H-pyrrolo[2,3-b]pyrazin-6-yl)-1,2-oxazol-5-yl]-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]butan-1-one has a molecular weight of 458.52 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(2-tert-butyl-7H-pyrrolo[2,3-b]pyrazin-6-yl)-1,2-oxazol-5-yl]-1-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]butan-1-one is sourced from PubChem (CID 162088181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).