4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-3-fluoro-N-methyl-N-(oxolan-3-yl)benzamide

C24H23FN6O2 — CID 121486587

IUPAC4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-3-fluoro-N-methyl-N-(oxolan-3-yl)benzamide
SMILESCc1nc(N)nc(-c2ccc(C(=O)N(C)C3CCOC3)cc2F)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C24H23FN6O2/c1-14-18(6-3-15-4-8-21(26)28-12-15)22(30-24(27)29-14)19-7-5-16(11-20(19)25)23(32)31(2)17-9-10-33-13-17/h4-5,7-8,11-12,17H,9-10,13H2,1-2H3,(H2,26,28)(H2,27,29,30)
InChIKeyWNHHSYOTQKKEHM-UHFFFAOYSA-N
MW446.49 g/mol
LogP2.41
Rot. Bonds3

About 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-3-fluoro-N-methyl-N-(oxolan-3-yl)benzamide

4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-3-fluoro-N-methyl-N-(oxolan-3-yl)benzamide (PubChem CID 121486587) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-3-fluoro-N-methyl-N-(oxolan-3-yl)benzamide.

Molecular Properties

Compound Name4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-3-fluoro-N-methyl-N-(oxolan-3-yl)benzamide
PubChem CID121486587
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC Name4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-3-fluoro-N-methyl-N-(oxolan-3-yl)benzamide
SMILESCc1nc(N)nc(-c2ccc(C(=O)N(C)C3CCOC3)cc2F)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C24H23FN6O2/c1-14-18(6-3-15-4-8-21(26)28-12-15)22(30-24(27)29-14)19-7-5-16(11-20(19)25)23(32)31(2)17-9-10-33-13-17/h4-5,7-8,11-12,17H,9-10,13H2,1-2H3,(H2,26,28)(H2,27,29,30)
InChIKeyWNHHSYOTQKKEHM-UHFFFAOYSA-N
XLogP2.41
TPSA120.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-3-fluoro-N-methyl-N-(oxolan-3-yl)benzamide with MolForge

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

Launch Full Analysis

Related Compounds

4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chloro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 121486584
6-amino-N-methyl-N-(oxan-4-yl)pyridine-3-carboxamide
CID 62156515
5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-N,N-diethyl-2-fluorobenzamide
CID 58513217
4-bromo-3-fluoro-N-methyl-N-(oxolan-3-yl)benzamide
CID 78947766
methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate
CID 58513426
5-[2-(6-amino-3-pyridinyl)ethynyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidin-2-amine
CID 58513325
5-[2-(6-amino-3-pyridinyl)ethynyl]-4-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-2-amine
CID 58513218
4-amino-3-bromo-N-methyl-N-(oxolan-3-yl)benzamide
CID 82737848
5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoic acid
CID 58513553
4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-N,N-dimethylbenzamide
CID 58235315
6-hydrazinyl-N-methyl-N-(oxolan-3-yl)pyridine-3-carboxamide
CID 82743833
5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-6-quinoxalin-6-ylpyrimidin-2-amine
CID 58513154

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-3-fluoro-N-methyl-N-(oxolan-3-yl)benzamide?
The IUPAC name of 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-3-fluoro-N-methyl-N-(oxolan-3-yl)benzamide (CID 121486587) is 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-3-fluoro-N-methyl-N-(oxolan-3-yl)benzamide.
What is the SMILES notation for 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-3-fluoro-N-methyl-N-(oxolan-3-yl)benzamide?
The canonical SMILES for 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-3-fluoro-N-methyl-N-(oxolan-3-yl)benzamide is Cc1nc(N)nc(-c2ccc(C(=O)N(C)C3CCOC3)cc2F)c1C#Cc1ccc(N)nc1.
What is the InChIKey of 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-3-fluoro-N-methyl-N-(oxolan-3-yl)benzamide?
The InChIKey is WNHHSYOTQKKEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2/c1-14-18(6-3-15-4-8-21(26)28-12-15)22(30-24(27)29-14)19-7-5-16(11-20(19)25)23(32)31(2)17-9-10-33-13-17/h4-5,7-8,11-12,17H,9-10,13H2,1-2H3,(H2,26,28)(H2,27,29,30).
What are the key properties of 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-3-fluoro-N-methyl-N-(oxolan-3-yl)benzamide?
4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-3-fluoro-N-methyl-N-(oxolan-3-yl)benzamide has a molecular weight of 446.49 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-3-fluoro-N-methyl-N-(oxolan-3-yl)benzamide is sourced from PubChem (CID 121486587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).