N-[3-[2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[5-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]-3-pyridinyl]prop-2-enamide

C57H56F3N13O2 — CID 159771909

IUPACN-[3-[2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[5-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(CC(F)F)CC5)cc4)nc23)c1.C=CC(=O)Nc1cncc(-c2cccc3cnc(Nc4ccc(N5CCN(CCF)CC5)cc4)nc23)c1
InChIInChI=1S/C29H28F2N6O.C28H28FN7O/c1-2-27(38)33-23-7-3-5-20(17-23)25-8-4-6-21-18-32-29(35-28(21)25)34-22-9-11-24(12-10-22)37-15-13-36(14-16-37)19-26(30)31;1-2-26(37)32-23-16-21(17-30-19-23)25-5-3-4-20-18-31-28(34-27(20)25)33-22-6-8-24(9-7-22)36-14-12-35(11-10-29)13-15-36/h2-12,17-18,26H,1,13-16,19H2,(H,33,38)(H,32,34,35);2-9,16-19H,1,10-15H2,(H,32,37)(H,31,33,34)
InChIKeyNGFJVXYCAMBKEU-UHFFFAOYSA-N
MW1012.16 g/mol
LogP10.20
Rot. Bonds16

About N-[3-[2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[5-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]-3-pyridinyl]prop-2-enamide

N-[3-[2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[5-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]-3-pyridinyl]prop-2-enamide (PubChem CID 159771909) has the molecular formula C57H56F3N13O2 and a molecular weight of 1012.16 g/mol. Its IUPAC name is N-[3-[2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[5-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[5-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]-3-pyridinyl]prop-2-enamide
PubChem CID159771909
Molecular FormulaC57H56F3N13O2
Molecular Weight1012.16 g/mol
Exact Mass1011.46
IUPAC NameN-[3-[2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[5-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(CC(F)F)CC5)cc4)nc23)c1.C=CC(=O)Nc1cncc(-c2cccc3cnc(Nc4ccc(N5CCN(CCF)CC5)cc4)nc23)c1
InChIInChI=1S/C29H28F2N6O.C28H28FN7O/c1-2-27(38)33-23-7-3-5-20(17-23)25-8-4-6-21-18-32-29(35-28(21)25)34-22-9-11-24(12-10-22)37-15-13-36(14-16-37)19-26(30)31;1-2-26(37)32-23-16-21(17-30-19-23)25-5-3-4-20-18-31-28(34-27(20)25)33-22-6-8-24(9-7-22)36-14-12-35(11-10-29)13-15-36/h2-12,17-18,26H,1,13-16,19H2,(H,33,38)(H,32,34,35);2-9,16-19H,1,10-15H2,(H,32,37)(H,31,33,34)
InChIKeyNGFJVXYCAMBKEU-UHFFFAOYSA-N
XLogP10.20
TPSA159.67 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.16
LogP ≤ 510.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[5-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]-3-pyridinyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[5-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]-3-pyridinyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[5-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]-3-pyridinyl]prop-2-enamide (CID 159771909) is N-[3-[2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[5-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[5-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]-3-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[5-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(CC(F)F)CC5)cc4)nc23)c1.C=CC(=O)Nc1cncc(-c2cccc3cnc(Nc4ccc(N5CCN(CCF)CC5)cc4)nc23)c1.
What is the InChIKey of N-[3-[2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[5-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]-3-pyridinyl]prop-2-enamide?
The InChIKey is NGFJVXYCAMBKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O.C28H28FN7O/c1-2-27(38)33-23-7-3-5-20(17-23)25-8-4-6-21-18-32-29(35-28(21)25)34-22-9-11-24(12-10-22)37-15-13-36(14-16-37)19-26(30)31;1-2-26(37)32-23-16-21(17-30-19-23)25-5-3-4-20-18-31-28(34-27(20)25)33-22-6-8-24(9-7-22)36-14-12-35(11-10-29)13-15-36/h2-12,17-18,26H,1,13-16,19H2,(H,33,38)(H,32,34,35);2-9,16-19H,1,10-15H2,(H,32,37)(H,31,33,34).
What are the key properties of N-[3-[2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[5-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]-3-pyridinyl]prop-2-enamide?
N-[3-[2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[5-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]-3-pyridinyl]prop-2-enamide has a molecular weight of 1012.16 g/mol, XLogP of 10.20, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[5-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 159771909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).