N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]-4,4,4-trifluorobut-2-enamide

C30H21F3N6O — CID 54299803

IUPACN-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]-4,4,4-trifluorobut-2-enamide
SMILESO=C(C=CC(F)(F)F)Nc1ccc2ncnc(Nc3cc4nn(Cc5ccccc5)cc4c4ccccc34)c2c1
InChIInChI=1S/C30H21F3N6O/c31-30(32,33)13-12-28(40)36-20-10-11-25-23(14-20)29(35-18-34-25)37-26-15-27-24(21-8-4-5-9-22(21)26)17-39(38-27)16-19-6-2-1-3-7-19/h1-15,17-18H,16H2,(H,36,40)(H,34,35,37)
InChIKeySDJZWGWAGBSKRS-UHFFFAOYSA-N
MW538.53 g/mol
LogP6.98
Rot. Bonds6

About N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]-4,4,4-trifluorobut-2-enamide

N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]-4,4,4-trifluorobut-2-enamide (PubChem CID 54299803) has the molecular formula C30H21F3N6O and a molecular weight of 538.53 g/mol. Its IUPAC name is N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]-4,4,4-trifluorobut-2-enamide.

Molecular Properties

Compound NameN-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]-4,4,4-trifluorobut-2-enamide
PubChem CID54299803
Molecular FormulaC30H21F3N6O
Molecular Weight538.53 g/mol
Exact Mass538.17
IUPAC NameN-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]-4,4,4-trifluorobut-2-enamide
SMILESO=C(C=CC(F)(F)F)Nc1ccc2ncnc(Nc3cc4nn(Cc5ccccc5)cc4c4ccccc34)c2c1
InChIInChI=1S/C30H21F3N6O/c31-30(32,33)13-12-28(40)36-20-10-11-25-23(14-20)29(35-18-34-25)37-26-15-27-24(21-8-4-5-9-22(21)26)17-39(38-27)16-19-6-2-1-3-7-19/h1-15,17-18H,16H2,(H,36,40)(H,34,35,37)
InChIKeySDJZWGWAGBSKRS-UHFFFAOYSA-N
XLogP6.98
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.53
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]-4,4,4-trifluorobut-2-enamide?
The IUPAC name of N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]-4,4,4-trifluorobut-2-enamide (CID 54299803) is N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]-4,4,4-trifluorobut-2-enamide.
What is the SMILES notation for N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]-4,4,4-trifluorobut-2-enamide?
The canonical SMILES for N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]-4,4,4-trifluorobut-2-enamide is O=C(C=CC(F)(F)F)Nc1ccc2ncnc(Nc3cc4nn(Cc5ccccc5)cc4c4ccccc34)c2c1.
What is the InChIKey of N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]-4,4,4-trifluorobut-2-enamide?
The InChIKey is SDJZWGWAGBSKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F3N6O/c31-30(32,33)13-12-28(40)36-20-10-11-25-23(14-20)29(35-18-34-25)37-26-15-27-24(21-8-4-5-9-22(21)26)17-39(38-27)16-19-6-2-1-3-7-19/h1-15,17-18H,16H2,(H,36,40)(H,34,35,37).
What are the key properties of N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]-4,4,4-trifluorobut-2-enamide?
N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]-4,4,4-trifluorobut-2-enamide has a molecular weight of 538.53 g/mol, XLogP of 6.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]-4,4,4-trifluorobut-2-enamide is sourced from PubChem (CID 54299803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).