3-[2-[2-[[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide

C22H24N6O2 — CID 175779736

IUPAC3-[2-[2-[[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1C#Cc1cnc(Nc2cnn(CCC(C)(C)O)c2)nc1
InChIInChI=1S/C22H24N6O2/c1-15-4-6-18(20(23)29)10-17(15)7-5-16-11-24-21(25-12-16)27-19-13-26-28(14-19)9-8-22(2,3)30/h4,6,10-14,30H,8-9H2,1-3H3,(H2,23,29)(H,24,25,27)
InChIKeyHISHSWLRNKKASR-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.38
Rot. Bonds6

About 3-[2-[2-[[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide

3-[2-[2-[[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide (PubChem CID 175779736) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-[2-[2-[[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-[2-[[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide
PubChem CID175779736
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name3-[2-[2-[[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1C#Cc1cnc(Nc2cnn(CCC(C)(C)O)c2)nc1
InChIInChI=1S/C22H24N6O2/c1-15-4-6-18(20(23)29)10-17(15)7-5-16-11-24-21(25-12-16)27-19-13-26-28(14-19)9-8-22(2,3)30/h4,6,10-14,30H,8-9H2,1-3H3,(H2,23,29)(H,24,25,27)
InChIKeyHISHSWLRNKKASR-UHFFFAOYSA-N
XLogP2.38
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-(1-(2-(4-(trifluoromethyl)-1H-pyrazol-1-yl)pyrimidin-5-ylamino)butyl)benzamido)propanoic acid
CID 60152349
3-[[4-[(3,3-Dimethylcyclobutyl)-[[2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 68156402
N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3-(1,4-dimethyl-1H-pyrazol-5-yl)-2-methyl-5-[2-(methylamino)pyrimidin-5-yl]benzamide
CID 118324431
N-[2-(acetamidomethyl)-4-phenylpyrimidin-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392437
N-[1-methyl-5-(2,4,5-trimethylphenyl)imidazol-2-yl]-3-(pyrazol-1-ylmethyl)benzamide
CID 155060221
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-phenylbenzamide
CID 155527646
2-fluoro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392508
N-[2-[(carbamoylamino)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393273
N-[2-(3-amino-3-oxopropyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393303
N-[2-(2-amino-2-oxoethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393342
N-(2-(2-(ethylamino)-2-oxoethyl)-4-phenylpyrimidin-5-yl)-2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393384
2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-N-(2-(2-(methylamino)-2-oxoethyl)-4-phenylpyrimidin-5-yl)-4-(trifluoromethyl)benzamide
CID 118393628

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide?
The IUPAC name of 3-[2-[2-[[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide (CID 175779736) is 3-[2-[2-[[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide.
What is the SMILES notation for 3-[2-[2-[[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide?
The canonical SMILES for 3-[2-[2-[[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide is Cc1ccc(C(N)=O)cc1C#Cc1cnc(Nc2cnn(CCC(C)(C)O)c2)nc1.
What is the InChIKey of 3-[2-[2-[[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide?
The InChIKey is HISHSWLRNKKASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-15-4-6-18(20(23)29)10-17(15)7-5-16-11-24-21(25-12-16)27-19-13-26-28(14-19)9-8-22(2,3)30/h4,6,10-14,30H,8-9H2,1-3H3,(H2,23,29)(H,24,25,27).
What are the key properties of 3-[2-[2-[[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide?
3-[2-[2-[[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide has a molecular weight of 404.47 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide is sourced from PubChem (CID 175779736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).