CID 145016786

C28H30B3N7O2 — CID 145016786

IUPAC—
SMILES[B]C([B])([B])N(CCN(C)C)c1cc(OC)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1NC(=O)C=C
InChIInChI=1S/C28H30B3N7O2/c1-6-26(39)33-21-15-22(25(40-5)16-24(21)38(28(29,30)31)14-13-36(2)3)35-27-32-12-11-20(34-27)19-17-37(4)23-10-8-7-9-18(19)23/h6-12,15-17H,1,13-14H2,2-5H3,(H,33,39)(H,32,34,35)
InChIKeyQOURGHTTYZJSEI-UHFFFAOYSA-N
MW529.03 g/mol
LogP3.00
Rot. Bonds11

About CID 145016786

CID 145016786 (PubChem CID 145016786) has the molecular formula C28H30B3N7O2 and a molecular weight of 529.03 g/mol.

Molecular Properties

Compound NameCID 145016786
PubChem CID145016786
Molecular FormulaC28H30B3N7O2
Molecular Weight529.03 g/mol
Exact Mass529.27
IUPAC Name—
SMILES[B]C([B])([B])N(CCN(C)C)c1cc(OC)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1NC(=O)C=C
InChIInChI=1S/C28H30B3N7O2/c1-6-26(39)33-21-15-22(25(40-5)16-24(21)38(28(29,30)31)14-13-36(2)3)35-27-32-12-11-20(34-27)19-17-37(4)23-10-8-7-9-18(19)23/h6-12,15-17H,1,13-14H2,2-5H3,(H,33,39)(H,32,34,35)
InChIKeyQOURGHTTYZJSEI-UHFFFAOYSA-N
XLogP3.00
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.03
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze CID 145016786 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

N-[2-[2-(dimethylamino)ethyl-nitrosoamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 175665475
N-[2-[5-(dimethylamino)pent-1-en-2-yl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 146671106
CID 170567939
CID 170567939
2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-methylcarbamic acid
CID 89414732
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methoxyindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 137437459
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(trifluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 138705141
N-[2-[2-[iodo(methyl)amino]ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 147878256
N-[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]prop-2-enamide
CID 118578885
N-[2-[2-(dimethylamino)ethyl-ethylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]buta-2,3-dienamide
CID 176522264
ethyl 2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]-2-(methylamino)acetate
CID 162515198
N-[2-[2-(dimethylamino)ethoxy]-4-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 121404184
N-[2-(2-hydroxyethylamino)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 171103742

Frequently Asked Questions

What is the IUPAC name of CID 145016786?
The IUPAC name of CID 145016786 (CID 145016786) is not available.
What is the SMILES notation for CID 145016786?
The canonical SMILES for CID 145016786 is [B]C([B])([B])N(CCN(C)C)c1cc(OC)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1NC(=O)C=C.
What is the InChIKey of CID 145016786?
The InChIKey is QOURGHTTYZJSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30B3N7O2/c1-6-26(39)33-21-15-22(25(40-5)16-24(21)38(28(29,30)31)14-13-36(2)3)35-27-32-12-11-20(34-27)19-17-37(4)23-10-8-7-9-18(19)23/h6-12,15-17H,1,13-14H2,2-5H3,(H,33,39)(H,32,34,35).
What are the key properties of CID 145016786?
CID 145016786 has a molecular weight of 529.03 g/mol, XLogP of 3.00, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145016786 is sourced from PubChem (CID 145016786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).