N-[3-[[2-[2-methoxy-4-(4-propanoylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C28H30F3N7O3 — CID 57334019

IUPACN-[3-[[2-[2-methoxy-4-(4-propanoylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)CC)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C28H30F3N7O3/c1-4-24(39)33-18-7-6-8-19(15-18)34-26-21(28(29,30)31)17-32-27(36-26)35-22-10-9-20(16-23(22)41-3)37-11-13-38(14-12-37)25(40)5-2/h4,6-10,15-17H,1,5,11-14H2,2-3H3,(H,33,39)(H2,32,34,35,36)
InChIKeyNSHHXIZJTQXLQE-UHFFFAOYSA-N
MW569.59 g/mol
LogP5.17
Rot. Bonds9

About N-[3-[[2-[2-methoxy-4-(4-propanoylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[2-methoxy-4-(4-propanoylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 57334019) has the molecular formula C28H30F3N7O3 and a molecular weight of 569.59 g/mol. Its IUPAC name is N-[3-[[2-[2-methoxy-4-(4-propanoylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[2-methoxy-4-(4-propanoylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID57334019
Molecular FormulaC28H30F3N7O3
Molecular Weight569.59 g/mol
Exact Mass569.24
IUPAC NameN-[3-[[2-[2-methoxy-4-(4-propanoylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)CC)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C28H30F3N7O3/c1-4-24(39)33-18-7-6-8-19(15-18)34-26-21(28(29,30)31)17-32-27(36-26)35-22-10-9-20(16-23(22)41-3)37-11-13-38(14-12-37)25(40)5-2/h4,6-10,15-17H,1,5,11-14H2,2-3H3,(H,33,39)(H2,32,34,35,36)
InChIKeyNSHHXIZJTQXLQE-UHFFFAOYSA-N
XLogP5.17
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.59
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[3-[[2-[2-methoxy-4-(4-propanoylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[2-methoxy-4-(4-propanoylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 57334019) is N-[3-[[2-[2-methoxy-4-(4-propanoylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[2-methoxy-4-(4-propanoylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[2-methoxy-4-(4-propanoylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)CC)CC4)cc3OC)ncc2C(F)(F)F)c1.
What is the InChIKey of N-[3-[[2-[2-methoxy-4-(4-propanoylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is NSHHXIZJTQXLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O3/c1-4-24(39)33-18-7-6-8-19(15-18)34-26-21(28(29,30)31)17-32-27(36-26)35-22-10-9-20(16-23(22)41-3)37-11-13-38(14-12-37)25(40)5-2/h4,6-10,15-17H,1,5,11-14H2,2-3H3,(H,33,39)(H2,32,34,35,36).
What are the key properties of N-[3-[[2-[2-methoxy-4-(4-propanoylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[2-methoxy-4-(4-propanoylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 569.59 g/mol, XLogP of 5.17, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[2-methoxy-4-(4-propanoylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 57334019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).