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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).