N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C29H32F3N7O3 — CID 155696205

IUPACN-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3c(F)ccc(F)c3F)ncn2)c(OC)cc1N1CCN(CC)CC1
InChIInChI=1S/C29H32F3N7O3/c1-4-27(40)36-20-14-21(24(41-3)15-23(20)38-11-9-37(5-2)10-12-38)35-25-16-26(34-17-33-25)39-22(8-13-42-39)28-18(30)6-7-19(31)29(28)32/h4,6-7,14-17,22H,1,5,8-13H2,2-3H3,(H,36,40)(H,33,34,35)/t22-/m1/s1
InChIKeyLNBGJBZVILLNOG-JOCHJYFZSA-N
MW583.62 g/mol
LogP4.80
Rot. Bonds9

About N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 155696205) has the molecular formula C29H32F3N7O3 and a molecular weight of 583.62 g/mol. Its IUPAC name is N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID155696205
Molecular FormulaC29H32F3N7O3
Molecular Weight583.62 g/mol
Exact Mass583.25
IUPAC NameN-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3c(F)ccc(F)c3F)ncn2)c(OC)cc1N1CCN(CC)CC1
InChIInChI=1S/C29H32F3N7O3/c1-4-27(40)36-20-14-21(24(41-3)15-23(20)38-11-9-37(5-2)10-12-38)35-25-16-26(34-17-33-25)39-22(8-13-42-39)28-18(30)6-7-19(31)29(28)32/h4,6-7,14-17,22H,1,5,8-13H2,2-3H3,(H,36,40)(H,33,34,35)/t22-/m1/s1
InChIKeyLNBGJBZVILLNOG-JOCHJYFZSA-N
XLogP4.80
TPSA95.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.62
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 155696205) is N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3c(F)ccc(F)c3F)ncn2)c(OC)cc1N1CCN(CC)CC1.
What is the InChIKey of N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is LNBGJBZVILLNOG-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H32F3N7O3/c1-4-27(40)36-20-14-21(24(41-3)15-23(20)38-11-9-37(5-2)10-12-38)35-25-16-26(34-17-33-25)39-22(8-13-42-39)28-18(30)6-7-19(31)29(28)32/h4,6-7,14-17,22H,1,5,8-13H2,2-3H3,(H,36,40)(H,33,34,35)/t22-/m1/s1.
What are the key properties of N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 583.62 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylpiperazin-1-yl)-4-methoxy-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 155696205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).