N-cyclopropyl-4-[[4-methyl-6-[[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]quinazolin-2-yl]amino]butanamide

C26H26F3N5O3 — CID 70691725

IUPACN-cyclopropyl-4-[[4-methyl-6-[[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]quinazolin-2-yl]amino]butanamide
SMILESCc1nc(NCCCC(=O)NC2CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C26H26F3N5O3/c1-16-21-15-19(33-24(36)13-6-17-4-10-20(11-5-17)37-26(27,28)29)9-12-22(21)34-25(31-16)30-14-2-3-23(35)32-18-7-8-18/h4-6,9-13,15,18H,2-3,7-8,14H2,1H3,(H,32,35)(H,33,36)(H,30,31,34)/b13-6+
InChIKeyLIMSYQVSIDVCNQ-AWNIVKPZSA-N
MW513.52 g/mol
LogP4.96
Rot. Bonds10

About N-cyclopropyl-4-[[4-methyl-6-[[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]quinazolin-2-yl]amino]butanamide

N-cyclopropyl-4-[[4-methyl-6-[[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]quinazolin-2-yl]amino]butanamide (PubChem CID 70691725) has the molecular formula C26H26F3N5O3 and a molecular weight of 513.52 g/mol. Its IUPAC name is N-cyclopropyl-4-[[4-methyl-6-[[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]quinazolin-2-yl]amino]butanamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[4-methyl-6-[[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]quinazolin-2-yl]amino]butanamide
PubChem CID70691725
Molecular FormulaC26H26F3N5O3
Molecular Weight513.52 g/mol
Exact Mass513.20
IUPAC NameN-cyclopropyl-4-[[4-methyl-6-[[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]quinazolin-2-yl]amino]butanamide
SMILESCc1nc(NCCCC(=O)NC2CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C26H26F3N5O3/c1-16-21-15-19(33-24(36)13-6-17-4-10-20(11-5-17)37-26(27,28)29)9-12-22(21)34-25(31-16)30-14-2-3-23(35)32-18-7-8-18/h4-6,9-13,15,18H,2-3,7-8,14H2,1H3,(H,32,35)(H,33,36)(H,30,31,34)/b13-6+
InChIKeyLIMSYQVSIDVCNQ-AWNIVKPZSA-N
XLogP4.96
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-methyl-2-[methyl-[2-(methylamino)ethyl]amino]quinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 58646160
(E)-N-[2-[2-(diethylamino)ethylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 58646208
(E)-N-[2-[1-(dimethylamino)propan-2-ylamino]-4-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 11634230
(E)-N-(4-fluoro-3-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 6041461
3-phenyl-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 708108
(E)-N-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 7957160
(Z)-N-(4-chlorophenyl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 22301767
3-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 874226
(E)-3-(4-methoxyphenyl)-N-[3-(trifluoromethoxy)phenyl]prop-2-enamide
CID 886765
(E)-N-[4-[1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)acetyl]piperidin-4-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 171681656
(E)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 46530562
ethyl 4-amino-2-propyl-6-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]quinoline-3-carboxylate
CID 10195473

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[4-methyl-6-[[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]quinazolin-2-yl]amino]butanamide?
The IUPAC name of N-cyclopropyl-4-[[4-methyl-6-[[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]quinazolin-2-yl]amino]butanamide (CID 70691725) is N-cyclopropyl-4-[[4-methyl-6-[[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]quinazolin-2-yl]amino]butanamide.
What is the SMILES notation for N-cyclopropyl-4-[[4-methyl-6-[[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]quinazolin-2-yl]amino]butanamide?
The canonical SMILES for N-cyclopropyl-4-[[4-methyl-6-[[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]quinazolin-2-yl]amino]butanamide is Cc1nc(NCCCC(=O)NC2CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12.
What is the InChIKey of N-cyclopropyl-4-[[4-methyl-6-[[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]quinazolin-2-yl]amino]butanamide?
The InChIKey is LIMSYQVSIDVCNQ-AWNIVKPZSA-N. The full InChI is InChI=1S/C26H26F3N5O3/c1-16-21-15-19(33-24(36)13-6-17-4-10-20(11-5-17)37-26(27,28)29)9-12-22(21)34-25(31-16)30-14-2-3-23(35)32-18-7-8-18/h4-6,9-13,15,18H,2-3,7-8,14H2,1H3,(H,32,35)(H,33,36)(H,30,31,34)/b13-6+.
What are the key properties of N-cyclopropyl-4-[[4-methyl-6-[[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]quinazolin-2-yl]amino]butanamide?
N-cyclopropyl-4-[[4-methyl-6-[[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]quinazolin-2-yl]amino]butanamide has a molecular weight of 513.52 g/mol, XLogP of 4.96, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[4-methyl-6-[[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]quinazolin-2-yl]amino]butanamide is sourced from PubChem (CID 70691725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).