CID 88567720

C20H20BN5O — CID 88567720

IUPAC—
SMILES[B]c1cccc(Nc2ncnc3ccc(NC(=O)/C=C/CN(C)C)cc23)c1
InChIInChI=1S/C20H20BN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)/b7-4+
InChIKeyNVJPBSBYWWUBEQ-QPJJXVBHSA-N
MW357.23 g/mol
LogP2.22
Rot. Bonds6

About CID 88567720

CID 88567720 (PubChem CID 88567720) has the molecular formula C20H20BN5O and a molecular weight of 357.23 g/mol.

Molecular Properties

Compound NameCID 88567720
PubChem CID88567720
Molecular FormulaC20H20BN5O
Molecular Weight357.23 g/mol
Exact Mass357.18
IUPAC Name—
SMILES[B]c1cccc(Nc2ncnc3ccc(NC(=O)/C=C/CN(C)C)cc23)c1
InChIInChI=1S/C20H20BN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)/b7-4+
InChIKeyNVJPBSBYWWUBEQ-QPJJXVBHSA-N
XLogP2.22
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide
CID 71215453
(E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 69317465
(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 24740099
N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 68564223
ethyl 2-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 54202462
(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide
CID 5329078
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)butanamide
CID 44629538
4-(dimethylamino)-N-[4-(4-fluoro-3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
CID 91280354
(E)-4-(dimethylamino)-N-[3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]phenyl]but-2-enamide
CID 137376582
(E)-N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-4-(dimethylamino)but-2-enamide
CID 11556041
(E)-4-(dimethylamino)-N-[4-[4-(pyridin-2-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
CID 134150331
(E)-4-(dimethylamino)-N-(3-methylphenyl)but-2-enamide
CID 118034064

Frequently Asked Questions

What is the IUPAC name of CID 88567720?
The IUPAC name of CID 88567720 (CID 88567720) is not available.
What is the SMILES notation for CID 88567720?
The canonical SMILES for CID 88567720 is [B]c1cccc(Nc2ncnc3ccc(NC(=O)/C=C/CN(C)C)cc23)c1.
What is the InChIKey of CID 88567720?
The InChIKey is NVJPBSBYWWUBEQ-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H20BN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)/b7-4+.
What are the key properties of CID 88567720?
CID 88567720 has a molecular weight of 357.23 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88567720 is sourced from PubChem (CID 88567720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).