N-[3-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide

C21H20BN5O3 — CID 175090668

IUPACN-[3-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2ncc(C)c(Nc3ccc4c(c3)B(O)OC4)n2)c1
InChIInChI=1S/C21H20BN5O3/c1-3-19(28)24-15-5-4-6-16(9-15)26-21-23-11-13(2)20(27-21)25-17-8-7-14-12-30-22(29)18(14)10-17/h3-11,29H,1,12H2,2H3,(H,24,28)(H2,23,25,26,27)
InChIKeyHLIDCISBZVBLGO-UHFFFAOYSA-N
MW401.24 g/mol
LogP2.61
Rot. Bonds6

About N-[3-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[3-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 175090668) has the molecular formula C21H20BN5O3 and a molecular weight of 401.24 g/mol. Its IUPAC name is N-[3-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID175090668
Molecular FormulaC21H20BN5O3
Molecular Weight401.24 g/mol
Exact Mass401.17
IUPAC NameN-[3-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2ncc(C)c(Nc3ccc4c(c3)B(O)OC4)n2)c1
InChIInChI=1S/C21H20BN5O3/c1-3-19(28)24-15-5-4-6-16(9-15)26-21-23-11-13(2)20(27-21)25-17-8-7-14-12-30-22(29)18(14)10-17/h3-11,29H,1,12H2,2H3,(H,24,28)(H2,23,25,26,27)
InChIKeyHLIDCISBZVBLGO-UHFFFAOYSA-N
XLogP2.61
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.24
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide 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

2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 155572683
N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 89432656
N-[3-[[2-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 148718366
N-[3-[[2-(1H-indazol-5-ylamino)-5-iodopyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 147749159
N-[3-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 138729673
N-[3-[[2-[[(4aS)-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 158243464
N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]prop-2-enamide
CID 158579981
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 67978331
N-[3-[[5-methyl-2-[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 129064188
N-[3-[[2-[3-[3-(3-amino-2,2-dimethylpropoxy)-2,2-dimethylpropoxy]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane
CID 143919297
2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-pentan-3-ylpyrimidine-2,4-diamine
CID 155572908
4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methylpyrimidine-2,4-diamine
CID 155572737

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 175090668) is N-[3-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2ncc(C)c(Nc3ccc4c(c3)B(O)OC4)n2)c1.
What is the InChIKey of N-[3-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is HLIDCISBZVBLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BN5O3/c1-3-19(28)24-15-5-4-6-16(9-15)26-21-23-11-13(2)20(27-21)25-17-8-7-14-12-30-22(29)18(14)10-17/h3-11,29H,1,12H2,2H3,(H,24,28)(H2,23,25,26,27).
What are the key properties of N-[3-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[3-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 401.24 g/mol, XLogP of 2.61, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 175090668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).