N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;4-[(3-fluoro-1-methylpiperidin-4-yl)methyl]aniline;N-[3-[2-[4-[(3-fluoro-1-methylpiperidin-4-yl)methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide

C60H61ClF2N10O2 — CID 157307654

IUPACN-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;4-[(3-fluoro-1-methylpiperidin-4-yl)methyl]aniline;N-[3-[2-[4-[(3-fluoro-1-methylpiperidin-4-yl)methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cccc3cnc(Cl)nc23)c1.C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(CC5CCN(C)CC5F)cc4)nc23)c1.CN1CCC(Cc2ccc(N)cc2)C(F)C1
InChIInChI=1S/C30H30FN5O.C17H12ClN3O.C13H19FN2/c1-3-28(37)33-25-8-4-6-21(17-25)26-9-5-7-23-18-32-30(35-29(23)26)34-24-12-10-20(11-13-24)16-22-14-15-36(2)19-27(22)31;1-2-15(22)20-13-7-3-5-11(9-13)14-8-4-6-12-10-19-17(18)21-16(12)14;1-16-7-6-11(13(14)9-16)8-10-2-4-12(15)5-3-10/h3-13,17-18,22,27H,1,14-16,19H2,2H3,(H,33,37)(H,32,34,35);2-10H,1H2,(H,20,22);2-5,11,13H,6-9,15H2,1H3
InChIKeyBCRDVOZNMZPBES-UHFFFAOYSA-N
MW1027.67 g/mol
LogP12.17
Rot. Bonds12

About N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;4-[(3-fluoro-1-methylpiperidin-4-yl)methyl]aniline;N-[3-[2-[4-[(3-fluoro-1-methylpiperidin-4-yl)methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide

N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;4-[(3-fluoro-1-methylpiperidin-4-yl)methyl]aniline;N-[3-[2-[4-[(3-fluoro-1-methylpiperidin-4-yl)methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide (PubChem CID 157307654) has the molecular formula C60H61ClF2N10O2 and a molecular weight of 1027.67 g/mol. Its IUPAC name is N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;4-[(3-fluoro-1-methylpiperidin-4-yl)methyl]aniline;N-[3-[2-[4-[(3-fluoro-1-methylpiperidin-4-yl)methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;4-[(3-fluoro-1-methylpiperidin-4-yl)methyl]aniline;N-[3-[2-[4-[(3-fluoro-1-methylpiperidin-4-yl)methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
PubChem CID157307654
Molecular FormulaC60H61ClF2N10O2
Molecular Weight1027.67 g/mol
Exact Mass1026.46
IUPAC NameN-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;4-[(3-fluoro-1-methylpiperidin-4-yl)methyl]aniline;N-[3-[2-[4-[(3-fluoro-1-methylpiperidin-4-yl)methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cccc3cnc(Cl)nc23)c1.C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(CC5CCN(C)CC5F)cc4)nc23)c1.CN1CCC(Cc2ccc(N)cc2)C(F)C1
InChIInChI=1S/C30H30FN5O.C17H12ClN3O.C13H19FN2/c1-3-28(37)33-25-8-4-6-21(17-25)26-9-5-7-23-18-32-30(35-29(23)26)34-24-12-10-20(11-13-24)16-22-14-15-36(2)19-27(22)31;1-2-15(22)20-13-7-3-5-11(9-13)14-8-4-6-12-10-19-17(18)21-16(12)14;1-16-7-6-11(13(14)9-16)8-10-2-4-12(15)5-3-10/h3-13,17-18,22,27H,1,14-16,19H2,2H3,(H,33,37)(H,32,34,35);2-10H,1H2,(H,20,22);2-5,11,13H,6-9,15H2,1H3
InChIKeyBCRDVOZNMZPBES-UHFFFAOYSA-N
XLogP12.17
TPSA154.29 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.67
LogP ≤ 512.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;4-[(3-fluoro-1-methylpiperidin-4-yl)methyl]aniline;N-[3-[2-[4-[(3-fluoro-1-methylpiperidin-4-yl)methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;4-[(3-fluoro-1-methylpiperidin-4-yl)methyl]aniline;N-[3-[2-[4-[(3-fluoro-1-methylpiperidin-4-yl)methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;4-[(3-fluoro-1-methylpiperidin-4-yl)methyl]aniline;N-[3-[2-[4-[(3-fluoro-1-methylpiperidin-4-yl)methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide (CID 157307654) is N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;4-[(3-fluoro-1-methylpiperidin-4-yl)methyl]aniline;N-[3-[2-[4-[(3-fluoro-1-methylpiperidin-4-yl)methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;4-[(3-fluoro-1-methylpiperidin-4-yl)methyl]aniline;N-[3-[2-[4-[(3-fluoro-1-methylpiperidin-4-yl)methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;4-[(3-fluoro-1-methylpiperidin-4-yl)methyl]aniline;N-[3-[2-[4-[(3-fluoro-1-methylpiperidin-4-yl)methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cccc3cnc(Cl)nc23)c1.C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(CC5CCN(C)CC5F)cc4)nc23)c1.CN1CCC(Cc2ccc(N)cc2)C(F)C1.
What is the InChIKey of N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;4-[(3-fluoro-1-methylpiperidin-4-yl)methyl]aniline;N-[3-[2-[4-[(3-fluoro-1-methylpiperidin-4-yl)methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?
The InChIKey is BCRDVOZNMZPBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O.C17H12ClN3O.C13H19FN2/c1-3-28(37)33-25-8-4-6-21(17-25)26-9-5-7-23-18-32-30(35-29(23)26)34-24-12-10-20(11-13-24)16-22-14-15-36(2)19-27(22)31;1-2-15(22)20-13-7-3-5-11(9-13)14-8-4-6-12-10-19-17(18)21-16(12)14;1-16-7-6-11(13(14)9-16)8-10-2-4-12(15)5-3-10/h3-13,17-18,22,27H,1,14-16,19H2,2H3,(H,33,37)(H,32,34,35);2-10H,1H2,(H,20,22);2-5,11,13H,6-9,15H2,1H3.
What are the key properties of N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;4-[(3-fluoro-1-methylpiperidin-4-yl)methyl]aniline;N-[3-[2-[4-[(3-fluoro-1-methylpiperidin-4-yl)methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?
N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;4-[(3-fluoro-1-methylpiperidin-4-yl)methyl]aniline;N-[3-[2-[4-[(3-fluoro-1-methylpiperidin-4-yl)methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide has a molecular weight of 1027.67 g/mol, XLogP of 12.17, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;4-[(3-fluoro-1-methylpiperidin-4-yl)methyl]aniline;N-[3-[2-[4-[(3-fluoro-1-methylpiperidin-4-yl)methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 157307654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).