N-[[5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide

C30H23FN6O2 — CID 71571616

IUPACN-[[5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3c2)o1
InChIInChI=1S/C30H23FN6O2/c1-2-29(38)32-16-24-8-11-28(39-24)20-6-9-26-25(14-20)30(34-18-33-26)36-23-7-10-27-21(13-23)15-35-37(27)17-19-4-3-5-22(31)12-19/h2-15,18H,1,16-17H2,(H,32,38)(H,33,34,36)
InChIKeyYLDPLWCQQRMIMC-UHFFFAOYSA-N
MW518.55 g/mol
LogP5.97
Rot. Bonds8

About N-[[5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide

N-[[5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide (PubChem CID 71571616) has the molecular formula C30H23FN6O2 and a molecular weight of 518.55 g/mol. Its IUPAC name is N-[[5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide
PubChem CID71571616
Molecular FormulaC30H23FN6O2
Molecular Weight518.55 g/mol
Exact Mass518.19
IUPAC NameN-[[5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3c2)o1
InChIInChI=1S/C30H23FN6O2/c1-2-29(38)32-16-24-8-11-28(39-24)20-6-9-26-25(14-20)30(34-18-33-26)36-23-7-10-27-21(13-23)15-35-37(27)17-19-4-3-5-22(31)12-19/h2-15,18H,1,16-17H2,(H,32,38)(H,33,34,36)
InChIKeyYLDPLWCQQRMIMC-UHFFFAOYSA-N
XLogP5.97
TPSA97.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.55
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]furan-2-yl]methylidene]-2-methylpropane-2-sulfinamide
CID 67001647
6-[5-[1-(ethylamino)-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine
CID 46219730
N-[[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide
CID 71571615
5-[4-[(1-benzylindazol-5-yl)amino]quinazolin-6-yl]furan-2-carbaldehyde;hydrochloride
CID 86758083
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxyquinazolin-4-amine
CID 141314754
(E)-N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]pent-2-enamide
CID 118296539
tert-butyl N-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]prop-2-enyl]carbamate
CID 66623664
(E)-5-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-1-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]pent-3-en-2-one
CID 162228498
6-[5-(1-amino-2-methylsulfonylethyl)-1H-pyrrol-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine
CID 141226715
(E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoic acid
CID 141400499
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[1-[2-(oxan-2-yloxy)ethyl]pyrrol-3-yl]quinazolin-4-amine
CID 143748646
1-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]pyrrol-1-yl]-3-(2-morpholin-4-ylethylamino)propan-2-ol
CID 143748984

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide (CID 71571616) is N-[[5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide is C=CC(=O)NCc1ccc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3c2)o1.
What is the InChIKey of N-[[5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide?
The InChIKey is YLDPLWCQQRMIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23FN6O2/c1-2-29(38)32-16-24-8-11-28(39-24)20-6-9-26-25(14-20)30(34-18-33-26)36-23-7-10-27-21(13-23)15-35-37(27)17-19-4-3-5-22(31)12-19/h2-15,18H,1,16-17H2,(H,32,38)(H,33,34,36).
What are the key properties of N-[[5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide?
N-[[5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide has a molecular weight of 518.55 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 71571616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).